----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:14:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 216 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.666900142433222 0.000000000000000 0.000000000000000 b -1.833450071216611 3.175628676487947 0.000000000000000 c 0.000000000000000 0.000000000000000 10.197832190000000 Atomic positions (fractional): *1 Cd 0.66666666666667 0.33333333333333 0.50760373889131 112.411 2 Cd 0.33333333333333 0.66666666666667 0.00760373889131 112.411 *3 H 0.00000000000000 0.00000000000000 0.68337306056029 1.008 4 H 0.00000000000000 0.00000000000000 0.18337306056029 1.008 *5 Cl 0.66666666666667 0.33333333333333 0.84260503855938 35.453 6 Cl 0.33333333333333 0.66666666666667 0.34260503855938 35.453 *7 O 0.00000000000000 0.00000000000000 0.58682817198902 15.999 8 O 0.00000000000000 0.00000000000000 0.08682817198902 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.666900142433222 0.000000000000000 0.000000000000000 b -1.833450071216611 3.175628676487947 0.000000000000000 c 0.000000000000000 0.000000000000000 10.197832190000000 Atomic positions (fractional): *1 Cd 0.66666666666667 0.33333333333333 0.50760373889131 112.411 > 1 2 Cd 0.33333333333333 0.66666666666667 0.00760373889131 112.411 > 2 *3 H 0.00000000000000 0.00000000000000 0.68337306056029 1.008 > 3 4 H 0.00000000000000 0.00000000000000 0.18337306056029 1.008 > 4 *5 Cl 0.66666666666667 0.33333333333333 0.84260503855938 35.453 > 5 6 Cl 0.33333333333333 0.66666666666667 0.34260503855938 35.453 > 6 *7 O 0.00000000000000 0.00000000000000 0.58682817198902 15.999 > 7 8 O 0.00000000000000 0.00000000000000 0.08682817198902 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.000700427299666 0.000000000000000 0.000000000000000 b -5.500350213649833 9.526886029463842 0.000000000000000 c 0.000000000000000 0.000000000000000 20.395664379999999 Atomic positions (fractional): *1 Cd 0.22222222222222 0.11111111111111 0.25380186944565 112.411 > 1 2 Cd 0.55555555555556 0.11111111111111 0.25380186944565 112.411 > 1 3 Cd 0.88888888888889 0.11111111111111 0.25380186944565 112.411 > 1 4 Cd 0.22222222222222 0.44444444444444 0.25380186944565 112.411 > 1 5 Cd 0.55555555555556 0.44444444444444 0.25380186944565 112.411 > 1 6 Cd 0.88888888888889 0.44444444444444 0.25380186944565 112.411 > 1 7 Cd 0.22222222222222 0.77777777777778 0.25380186944565 112.411 > 1 8 Cd 0.55555555555556 0.77777777777778 0.25380186944565 112.411 > 1 9 Cd 0.88888888888889 0.77777777777778 0.25380186944565 112.411 > 1 10 Cd 0.22222222222222 0.11111111111111 0.75380186944565 112.411 > 1 11 Cd 0.55555555555556 0.11111111111111 0.75380186944565 112.411 > 1 12 Cd 0.88888888888889 0.11111111111111 0.75380186944565 112.411 > 1 13 Cd 0.22222222222222 0.44444444444444 0.75380186944565 112.411 > 1 14 Cd 0.55555555555556 0.44444444444444 0.75380186944565 112.411 > 1 15 Cd 0.88888888888889 0.44444444444444 0.75380186944565 112.411 > 1 16 Cd 0.22222222222222 0.77777777777778 0.75380186944565 112.411 > 1 17 Cd 0.55555555555556 0.77777777777778 0.75380186944565 112.411 > 1 18 Cd 0.88888888888889 0.77777777777778 0.75380186944565 112.411 > 1 19 Cd 0.11111111111111 0.22222222222222 0.00380186944565 112.411 > 2 20 Cd 0.44444444444444 0.22222222222222 0.00380186944565 112.411 > 2 21 Cd 0.77777777777778 0.22222222222222 0.00380186944565 112.411 > 2 22 Cd 0.11111111111111 0.55555555555556 0.00380186944565 112.411 > 2 23 Cd 0.44444444444444 0.55555555555556 0.00380186944565 112.411 > 2 24 Cd 0.77777777777778 0.55555555555556 0.00380186944565 112.411 > 2 25 Cd 0.11111111111111 0.88888888888889 0.00380186944565 112.411 > 2 26 Cd 0.44444444444444 0.88888888888889 0.00380186944565 112.411 > 2 27 Cd 0.77777777777778 0.88888888888889 0.00380186944565 112.411 > 2 28 Cd 0.11111111111111 0.22222222222222 0.50380186944565 112.411 > 2 29 Cd 0.44444444444444 0.22222222222222 0.50380186944565 112.411 > 2 30 Cd 0.77777777777778 0.22222222222222 0.50380186944565 112.411 > 2 31 Cd 0.11111111111111 0.55555555555556 0.50380186944565 112.411 > 2 32 Cd 0.44444444444444 0.55555555555556 0.50380186944565 112.411 > 2 33 Cd 0.77777777777778 0.55555555555556 0.50380186944565 112.411 > 2 34 Cd 0.11111111111111 0.88888888888889 0.50380186944565 112.411 > 2 35 Cd 0.44444444444444 0.88888888888889 0.50380186944565 112.411 > 2 36 Cd 0.77777777777778 0.88888888888889 0.50380186944565 112.411 > 2 *37 H 0.00000000000000 0.00000000000000 0.34168653028015 1.008 > 3 38 H 0.33333333333333 0.00000000000000 0.34168653028015 1.008 > 3 39 H 0.66666666666667 0.00000000000000 0.34168653028015 1.008 > 3 40 H 0.00000000000000 0.33333333333333 0.34168653028015 1.008 > 3 41 H 0.33333333333333 0.33333333333333 0.34168653028015 1.008 > 3 42 H 0.66666666666667 0.33333333333333 0.34168653028015 1.008 > 3 43 H 0.00000000000000 0.66666666666667 0.34168653028015 1.008 > 3 44 H 0.33333333333333 0.66666666666667 0.34168653028015 1.008 > 3 45 H 0.66666666666667 0.66666666666667 0.34168653028015 1.008 > 3 46 H 0.00000000000000 0.00000000000000 0.84168653028015 1.008 > 3 47 H 0.33333333333333 0.00000000000000 0.84168653028015 1.008 > 3 48 H 0.66666666666667 0.00000000000000 0.84168653028015 1.008 > 3 49 H 0.00000000000000 0.33333333333333 0.84168653028015 1.008 > 3 50 H 0.33333333333333 0.33333333333333 0.84168653028015 1.008 > 3 51 H 0.66666666666667 0.33333333333333 0.84168653028015 1.008 > 3 52 H 0.00000000000000 0.66666666666667 0.84168653028015 1.008 > 3 53 H 0.33333333333333 0.66666666666667 0.84168653028015 1.008 > 3 54 H 0.66666666666667 0.66666666666667 0.84168653028015 1.008 > 3 55 H 0.00000000000000 0.00000000000000 0.09168653028015 1.008 > 4 56 H 0.33333333333333 0.00000000000000 0.09168653028015 1.008 > 4 57 H 0.66666666666667 0.00000000000000 0.09168653028015 1.008 > 4 58 H 0.00000000000000 0.33333333333333 0.09168653028015 1.008 > 4 59 H 0.33333333333333 0.33333333333333 0.09168653028015 1.008 > 4 60 H 0.66666666666667 0.33333333333333 0.09168653028015 1.008 > 4 61 H 0.00000000000000 0.66666666666667 0.09168653028015 1.008 > 4 62 H 0.33333333333333 0.66666666666667 0.09168653028015 1.008 > 4 63 H 0.66666666666667 0.66666666666667 0.09168653028015 1.008 > 4 64 H 0.00000000000000 0.00000000000000 0.59168653028015 1.008 > 4 65 H 0.33333333333333 0.00000000000000 0.59168653028015 1.008 > 4 66 H 0.66666666666667 0.00000000000000 0.59168653028015 1.008 > 4 67 H 0.00000000000000 0.33333333333333 0.59168653028015 1.008 > 4 68 H 0.33333333333333 0.33333333333333 0.59168653028015 1.008 > 4 69 H 0.66666666666667 0.33333333333333 0.59168653028015 1.008 > 4 70 H 0.00000000000000 0.66666666666667 0.59168653028015 1.008 > 4 71 H 0.33333333333333 0.66666666666667 0.59168653028015 1.008 > 4 72 H 0.66666666666667 0.66666666666667 0.59168653028015 1.008 > 4 *73 Cl 0.22222222222222 0.11111111111111 0.42130251927969 35.453 > 5 74 Cl 0.55555555555556 0.11111111111111 0.42130251927969 35.453 > 5 75 Cl 0.88888888888889 0.11111111111111 0.42130251927969 35.453 > 5 76 Cl 0.22222222222222 0.44444444444444 0.42130251927969 35.453 > 5 77 Cl 0.55555555555556 0.44444444444444 0.42130251927969 35.453 > 5 78 Cl 0.88888888888889 0.44444444444444 0.42130251927969 35.453 > 5 79 Cl 0.22222222222222 0.77777777777778 0.42130251927969 35.453 > 5 80 Cl 0.55555555555556 0.77777777777778 0.42130251927969 35.453 > 5 81 Cl 0.88888888888889 0.77777777777778 0.42130251927969 35.453 > 5 82 Cl 0.22222222222222 0.11111111111111 0.92130251927969 35.453 > 5 83 Cl 0.55555555555556 0.11111111111111 0.92130251927969 35.453 > 5 84 Cl 0.88888888888889 0.11111111111111 0.92130251927969 35.453 > 5 85 Cl 0.22222222222222 0.44444444444444 0.92130251927969 35.453 > 5 86 Cl 0.55555555555556 0.44444444444444 0.92130251927969 35.453 > 5 87 Cl 0.88888888888889 0.44444444444444 0.92130251927969 35.453 > 5 88 Cl 0.22222222222222 0.77777777777778 0.92130251927969 35.453 > 5 89 Cl 0.55555555555556 0.77777777777778 0.92130251927969 35.453 > 5 90 Cl 0.88888888888889 0.77777777777778 0.92130251927969 35.453 > 5 91 Cl 0.11111111111111 0.22222222222222 0.17130251927969 35.453 > 6 92 Cl 0.44444444444444 0.22222222222222 0.17130251927969 35.453 > 6 93 Cl 0.77777777777778 0.22222222222222 0.17130251927969 35.453 > 6 94 Cl 0.11111111111111 0.55555555555556 0.17130251927969 35.453 > 6 95 Cl 0.44444444444444 0.55555555555556 0.17130251927969 35.453 > 6 96 Cl 0.77777777777778 0.55555555555556 0.17130251927969 35.453 > 6 97 Cl 0.11111111111111 0.88888888888889 0.17130251927969 35.453 > 6 98 Cl 0.44444444444444 0.88888888888889 0.17130251927969 35.453 > 6 99 Cl 0.77777777777778 0.88888888888889 0.17130251927969 35.453 > 6 100 Cl 0.11111111111111 0.22222222222222 0.67130251927969 35.453 > 6 101 Cl 0.44444444444444 0.22222222222222 0.67130251927969 35.453 > 6 102 Cl 0.77777777777778 0.22222222222222 0.67130251927969 35.453 > 6 103 Cl 0.11111111111111 0.55555555555556 0.67130251927969 35.453 > 6 104 Cl 0.44444444444444 0.55555555555556 0.67130251927969 35.453 > 6 105 Cl 0.77777777777778 0.55555555555556 0.67130251927969 35.453 > 6 106 Cl 0.11111111111111 0.88888888888889 0.67130251927969 35.453 > 6 107 Cl 0.44444444444444 0.88888888888889 0.67130251927969 35.453 > 6 108 Cl 0.77777777777778 0.88888888888889 0.67130251927969 35.453 > 6 *109 O 0.00000000000000 0.00000000000000 0.29341408599451 15.999 > 7 110 O 0.33333333333333 0.00000000000000 0.29341408599451 15.999 > 7 111 O 0.66666666666667 0.00000000000000 0.29341408599451 15.999 > 7 112 O 0.00000000000000 0.33333333333333 0.29341408599451 15.999 > 7 113 O 0.33333333333333 0.33333333333333 0.29341408599451 15.999 > 7 114 O 0.66666666666667 0.33333333333333 0.29341408599451 15.999 > 7 115 O 0.00000000000000 0.66666666666667 0.29341408599451 15.999 > 7 116 O 0.33333333333333 0.66666666666667 0.29341408599451 15.999 > 7 117 O 0.66666666666667 0.66666666666667 0.29341408599451 15.999 > 7 118 O 0.00000000000000 0.00000000000000 0.79341408599451 15.999 > 7 119 O 0.33333333333333 0.00000000000000 0.79341408599451 15.999 > 7 120 O 0.66666666666667 0.00000000000000 0.79341408599451 15.999 > 7 121 O 0.00000000000000 0.33333333333333 0.79341408599451 15.999 > 7 122 O 0.33333333333333 0.33333333333333 0.79341408599451 15.999 > 7 123 O 0.66666666666667 0.33333333333333 0.79341408599451 15.999 > 7 124 O 0.00000000000000 0.66666666666667 0.79341408599451 15.999 > 7 125 O 0.33333333333333 0.66666666666667 0.79341408599451 15.999 > 7 126 O 0.66666666666667 0.66666666666667 0.79341408599451 15.999 > 7 127 O 0.00000000000000 0.00000000000000 0.04341408599451 15.999 > 8 128 O 0.33333333333333 0.00000000000000 0.04341408599451 15.999 > 8 129 O 0.66666666666667 0.00000000000000 0.04341408599451 15.999 > 8 130 O 0.00000000000000 0.33333333333333 0.04341408599451 15.999 > 8 131 O 0.33333333333333 0.33333333333333 0.04341408599451 15.999 > 8 132 O 0.66666666666667 0.33333333333333 0.04341408599451 15.999 > 8 133 O 0.00000000000000 0.66666666666667 0.04341408599451 15.999 > 8 134 O 0.33333333333333 0.66666666666667 0.04341408599451 15.999 > 8 135 O 0.66666666666667 0.66666666666667 0.04341408599451 15.999 > 8 136 O 0.00000000000000 0.00000000000000 0.54341408599451 15.999 > 8 137 O 0.33333333333333 0.00000000000000 0.54341408599451 15.999 > 8 138 O 0.66666666666667 0.00000000000000 0.54341408599451 15.999 > 8 139 O 0.00000000000000 0.33333333333333 0.54341408599451 15.999 > 8 140 O 0.33333333333333 0.33333333333333 0.54341408599451 15.999 > 8 141 O 0.66666666666667 0.33333333333333 0.54341408599451 15.999 > 8 142 O 0.00000000000000 0.66666666666667 0.54341408599451 15.999 > 8 143 O 0.33333333333333 0.66666666666667 0.54341408599451 15.999 > 8 144 O 0.66666666666667 0.66666666666667 0.54341408599451 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8373256 -0.0000000 0.0000000 0.0000000 3.8373256 0.0000000 0.0000000 0.0000000 3.4814750 -------------------------- Born effective charges -------------------------- 1 Cd 2.5215418 -0.0000000 0.0000000 0.0000000 2.5215418 0.0000000 0.0000000 0.0000000 2.0777589 2 Cd 2.5215418 -0.0000000 0.0000000 0.0000000 2.5215418 0.0000000 0.0000000 0.0000000 2.0777589 3 H 0.3986068 0.0000000 0.0000000 0.0000000 0.3986068 0.0000000 0.0000000 0.0000000 0.5994532 4 H 0.3986068 0.0000000 0.0000000 0.0000000 0.3986068 0.0000000 0.0000000 0.0000000 0.5994532 5 Cl -1.3045212 0.0000000 0.0000000 0.0000000 -1.3045212 0.0000000 0.0000000 0.0000000 -1.1632259 6 Cl -1.3045212 0.0000000 0.0000000 0.0000000 -1.3045212 0.0000000 0.0000000 0.0000000 -1.1632259 7 O -1.6156274 0.0000000 0.0000000 0.0000000 -1.6156274 0.0000000 0.0000000 0.0000000 -1.5139863 8 O -1.6156274 0.0000000 0.0000000 0.0000000 -1.6156274 0.0000000 0.0000000 0.0000000 -1.5139863 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 500 Number of blocks in projector: 376 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 19 --- Eigsh_solver_block: 1 / 19 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 19 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 19 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 19 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (500, 492), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (116, 112), data: True |-- (152, 152), data: True |-- (216, 212), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.427 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.439 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 500 Number of blocks in projector: 376 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 19 --- Eigsh_solver_block: 1 / 19 --- Block_size: 216 Use standard eigh solver. --- Eigsh_solver_block: 2 / 19 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 19 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 4 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 14 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 15 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 16 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 17 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 18 / 19 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 19 / 19 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (500, 492), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (116, 112), data: True |-- (152, 152), data: True |-- (216, 212), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:14:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:14:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.666900142433222 0.000000000000000 0.000000000000000 b -1.833450071216611 3.175628676487947 0.000000000000000 c 0.000000000000000 0.000000000000000 10.197832190000000 Atomic positions (fractional): 1 Cd 0.66666666666667 0.33333333333333 0.50760373889131 112.411 2 Cd 0.33333333333333 0.66666666666667 0.00760373889131 112.411 3 H 0.00000000000000 0.00000000000000 0.68337306056029 1.008 4 H 0.00000000000000 0.00000000000000 0.18337306056029 1.008 5 Cl 0.66666666666667 0.33333333333333 0.84260503855938 35.453 6 Cl 0.33333333333333 0.66666666666667 0.34260503855938 35.453 7 O 0.00000000000000 0.00000000000000 0.58682817198902 15.999 8 O 0.00000000000000 0.00000000000000 0.08682817198902 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.000700427299666 0.000000000000000 0.000000000000000 b -5.500350213649833 9.526886029463842 0.000000000000000 c 0.000000000000000 0.000000000000000 20.395664379999999 Atomic positions (fractional): 1 Cd 0.22222222222222 0.11111111111111 0.25380186944565 112.411 > 1 2 Cd 0.55555555555556 0.11111111111111 0.25380186944565 112.411 > 1 3 Cd 0.88888888888889 0.11111111111111 0.25380186944565 112.411 > 1 4 Cd 0.22222222222222 0.44444444444444 0.25380186944565 112.411 > 1 5 Cd 0.55555555555556 0.44444444444444 0.25380186944565 112.411 > 1 6 Cd 0.88888888888889 0.44444444444444 0.25380186944565 112.411 > 1 7 Cd 0.22222222222222 0.77777777777778 0.25380186944565 112.411 > 1 8 Cd 0.55555555555556 0.77777777777778 0.25380186944565 112.411 > 1 9 Cd 0.88888888888889 0.77777777777778 0.25380186944565 112.411 > 1 10 Cd 0.22222222222222 0.11111111111111 0.75380186944565 112.411 > 1 11 Cd 0.55555555555556 0.11111111111111 0.75380186944565 112.411 > 1 12 Cd 0.88888888888889 0.11111111111111 0.75380186944565 112.411 > 1 13 Cd 0.22222222222222 0.44444444444444 0.75380186944565 112.411 > 1 14 Cd 0.55555555555556 0.44444444444444 0.75380186944565 112.411 > 1 15 Cd 0.88888888888889 0.44444444444444 0.75380186944565 112.411 > 1 16 Cd 0.22222222222222 0.77777777777778 0.75380186944565 112.411 > 1 17 Cd 0.55555555555556 0.77777777777778 0.75380186944565 112.411 > 1 18 Cd 0.88888888888889 0.77777777777778 0.75380186944565 112.411 > 1 19 Cd 0.11111111111111 0.22222222222222 0.00380186944565 112.411 > 19 20 Cd 0.44444444444444 0.22222222222222 0.00380186944565 112.411 > 19 21 Cd 0.77777777777778 0.22222222222222 0.00380186944565 112.411 > 19 22 Cd 0.11111111111111 0.55555555555556 0.00380186944565 112.411 > 19 23 Cd 0.44444444444444 0.55555555555556 0.00380186944565 112.411 > 19 24 Cd 0.77777777777778 0.55555555555556 0.00380186944565 112.411 > 19 25 Cd 0.11111111111111 0.88888888888889 0.00380186944565 112.411 > 19 26 Cd 0.44444444444444 0.88888888888889 0.00380186944565 112.411 > 19 27 Cd 0.77777777777778 0.88888888888889 0.00380186944565 112.411 > 19 28 Cd 0.11111111111111 0.22222222222222 0.50380186944565 112.411 > 19 29 Cd 0.44444444444444 0.22222222222222 0.50380186944565 112.411 > 19 30 Cd 0.77777777777778 0.22222222222222 0.50380186944565 112.411 > 19 31 Cd 0.11111111111111 0.55555555555556 0.50380186944565 112.411 > 19 32 Cd 0.44444444444444 0.55555555555556 0.50380186944565 112.411 > 19 33 Cd 0.77777777777778 0.55555555555556 0.50380186944565 112.411 > 19 34 Cd 0.11111111111111 0.88888888888889 0.50380186944565 112.411 > 19 35 Cd 0.44444444444444 0.88888888888889 0.50380186944565 112.411 > 19 36 Cd 0.77777777777778 0.88888888888889 0.50380186944565 112.411 > 19 37 H 0.00000000000000 0.00000000000000 0.34168653028015 1.008 > 37 38 H 0.33333333333333 0.00000000000000 0.34168653028015 1.008 > 37 39 H 0.66666666666667 0.00000000000000 0.34168653028015 1.008 > 37 40 H 0.00000000000000 0.33333333333333 0.34168653028015 1.008 > 37 41 H 0.33333333333333 0.33333333333333 0.34168653028015 1.008 > 37 42 H 0.66666666666667 0.33333333333333 0.34168653028015 1.008 > 37 43 H 0.00000000000000 0.66666666666667 0.34168653028015 1.008 > 37 44 H 0.33333333333333 0.66666666666667 0.34168653028015 1.008 > 37 45 H 0.66666666666667 0.66666666666667 0.34168653028015 1.008 > 37 46 H 0.00000000000000 0.00000000000000 0.84168653028015 1.008 > 37 47 H 0.33333333333333 0.00000000000000 0.84168653028015 1.008 > 37 48 H 0.66666666666667 0.00000000000000 0.84168653028015 1.008 > 37 49 H 0.00000000000000 0.33333333333333 0.84168653028015 1.008 > 37 50 H 0.33333333333333 0.33333333333333 0.84168653028015 1.008 > 37 51 H 0.66666666666667 0.33333333333333 0.84168653028015 1.008 > 37 52 H 0.00000000000000 0.66666666666667 0.84168653028015 1.008 > 37 53 H 0.33333333333333 0.66666666666667 0.84168653028015 1.008 > 37 54 H 0.66666666666667 0.66666666666667 0.84168653028015 1.008 > 37 55 H 0.00000000000000 0.00000000000000 0.09168653028015 1.008 > 55 56 H 0.33333333333333 0.00000000000000 0.09168653028015 1.008 > 55 57 H 0.66666666666667 0.00000000000000 0.09168653028015 1.008 > 55 58 H 0.00000000000000 0.33333333333333 0.09168653028015 1.008 > 55 59 H 0.33333333333333 0.33333333333333 0.09168653028015 1.008 > 55 60 H 0.66666666666667 0.33333333333333 0.09168653028015 1.008 > 55 61 H 0.00000000000000 0.66666666666667 0.09168653028015 1.008 > 55 62 H 0.33333333333333 0.66666666666667 0.09168653028015 1.008 > 55 63 H 0.66666666666667 0.66666666666667 0.09168653028015 1.008 > 55 64 H 0.00000000000000 0.00000000000000 0.59168653028015 1.008 > 55 65 H 0.33333333333333 0.00000000000000 0.59168653028015 1.008 > 55 66 H 0.66666666666667 0.00000000000000 0.59168653028015 1.008 > 55 67 H 0.00000000000000 0.33333333333333 0.59168653028015 1.008 > 55 68 H 0.33333333333333 0.33333333333333 0.59168653028015 1.008 > 55 69 H 0.66666666666667 0.33333333333333 0.59168653028015 1.008 > 55 70 H 0.00000000000000 0.66666666666667 0.59168653028015 1.008 > 55 71 H 0.33333333333333 0.66666666666667 0.59168653028015 1.008 > 55 72 H 0.66666666666667 0.66666666666667 0.59168653028015 1.008 > 55 73 Cl 0.22222222222222 0.11111111111111 0.42130251927969 35.453 > 73 74 Cl 0.55555555555556 0.11111111111111 0.42130251927969 35.453 > 73 75 Cl 0.88888888888889 0.11111111111111 0.42130251927969 35.453 > 73 76 Cl 0.22222222222222 0.44444444444444 0.42130251927969 35.453 > 73 77 Cl 0.55555555555556 0.44444444444444 0.42130251927969 35.453 > 73 78 Cl 0.88888888888889 0.44444444444444 0.42130251927969 35.453 > 73 79 Cl 0.22222222222222 0.77777777777778 0.42130251927969 35.453 > 73 80 Cl 0.55555555555556 0.77777777777778 0.42130251927969 35.453 > 73 81 Cl 0.88888888888889 0.77777777777778 0.42130251927969 35.453 > 73 82 Cl 0.22222222222222 0.11111111111111 0.92130251927969 35.453 > 73 83 Cl 0.55555555555556 0.11111111111111 0.92130251927969 35.453 > 73 84 Cl 0.88888888888889 0.11111111111111 0.92130251927969 35.453 > 73 85 Cl 0.22222222222222 0.44444444444444 0.92130251927969 35.453 > 73 86 Cl 0.55555555555556 0.44444444444444 0.92130251927969 35.453 > 73 87 Cl 0.88888888888889 0.44444444444444 0.92130251927969 35.453 > 73 88 Cl 0.22222222222222 0.77777777777778 0.92130251927969 35.453 > 73 89 Cl 0.55555555555556 0.77777777777778 0.92130251927969 35.453 > 73 90 Cl 0.88888888888889 0.77777777777778 0.92130251927969 35.453 > 73 91 Cl 0.11111111111111 0.22222222222222 0.17130251927969 35.453 > 91 92 Cl 0.44444444444444 0.22222222222222 0.17130251927969 35.453 > 91 93 Cl 0.77777777777778 0.22222222222222 0.17130251927969 35.453 > 91 94 Cl 0.11111111111111 0.55555555555556 0.17130251927969 35.453 > 91 95 Cl 0.44444444444444 0.55555555555556 0.17130251927969 35.453 > 91 96 Cl 0.77777777777778 0.55555555555556 0.17130251927969 35.453 > 91 97 Cl 0.11111111111111 0.88888888888889 0.17130251927969 35.453 > 91 98 Cl 0.44444444444444 0.88888888888889 0.17130251927969 35.453 > 91 99 Cl 0.77777777777778 0.88888888888889 0.17130251927969 35.453 > 91 100 Cl 0.11111111111111 0.22222222222222 0.67130251927969 35.453 > 91 101 Cl 0.44444444444444 0.22222222222222 0.67130251927969 35.453 > 91 102 Cl 0.77777777777778 0.22222222222222 0.67130251927969 35.453 > 91 103 Cl 0.11111111111111 0.55555555555556 0.67130251927969 35.453 > 91 104 Cl 0.44444444444444 0.55555555555556 0.67130251927969 35.453 > 91 105 Cl 0.77777777777778 0.55555555555556 0.67130251927969 35.453 > 91 106 Cl 0.11111111111111 0.88888888888889 0.67130251927969 35.453 > 91 107 Cl 0.44444444444444 0.88888888888889 0.67130251927969 35.453 > 91 108 Cl 0.77777777777778 0.88888888888889 0.67130251927969 35.453 > 91 109 O 0.00000000000000 0.00000000000000 0.29341408599451 15.999 > 109 110 O 0.33333333333333 0.00000000000000 0.29341408599451 15.999 > 109 111 O 0.66666666666667 0.00000000000000 0.29341408599451 15.999 > 109 112 O 0.00000000000000 0.33333333333333 0.29341408599451 15.999 > 109 113 O 0.33333333333333 0.33333333333333 0.29341408599451 15.999 > 109 114 O 0.66666666666667 0.33333333333333 0.29341408599451 15.999 > 109 115 O 0.00000000000000 0.66666666666667 0.29341408599451 15.999 > 109 116 O 0.33333333333333 0.66666666666667 0.29341408599451 15.999 > 109 117 O 0.66666666666667 0.66666666666667 0.29341408599451 15.999 > 109 118 O 0.00000000000000 0.00000000000000 0.79341408599451 15.999 > 109 119 O 0.33333333333333 0.00000000000000 0.79341408599451 15.999 > 109 120 O 0.66666666666667 0.00000000000000 0.79341408599451 15.999 > 109 121 O 0.00000000000000 0.33333333333333 0.79341408599451 15.999 > 109 122 O 0.33333333333333 0.33333333333333 0.79341408599451 15.999 > 109 123 O 0.66666666666667 0.33333333333333 0.79341408599451 15.999 > 109 124 O 0.00000000000000 0.66666666666667 0.79341408599451 15.999 > 109 125 O 0.33333333333333 0.66666666666667 0.79341408599451 15.999 > 109 126 O 0.66666666666667 0.66666666666667 0.79341408599451 15.999 > 109 127 O 0.00000000000000 0.00000000000000 0.04341408599451 15.999 > 127 128 O 0.33333333333333 0.00000000000000 0.04341408599451 15.999 > 127 129 O 0.66666666666667 0.00000000000000 0.04341408599451 15.999 > 127 130 O 0.00000000000000 0.33333333333333 0.04341408599451 15.999 > 127 131 O 0.33333333333333 0.33333333333333 0.04341408599451 15.999 > 127 132 O 0.66666666666667 0.33333333333333 0.04341408599451 15.999 > 127 133 O 0.00000000000000 0.66666666666667 0.04341408599451 15.999 > 127 134 O 0.33333333333333 0.66666666666667 0.04341408599451 15.999 > 127 135 O 0.66666666666667 0.66666666666667 0.04341408599451 15.999 > 127 136 O 0.00000000000000 0.00000000000000 0.54341408599451 15.999 > 127 137 O 0.33333333333333 0.00000000000000 0.54341408599451 15.999 > 127 138 O 0.66666666666667 0.00000000000000 0.54341408599451 15.999 > 127 139 O 0.00000000000000 0.33333333333333 0.54341408599451 15.999 > 127 140 O 0.33333333333333 0.33333333333333 0.54341408599451 15.999 > 127 141 O 0.66666666666667 0.33333333333333 0.54341408599451 15.999 > 127 142 O 0.00000000000000 0.66666666666667 0.54341408599451 15.999 > 127 143 O 0.33333333333333 0.66666666666667 0.54341408599451 15.999 > 127 144 O 0.66666666666667 0.66666666666667 0.54341408599451 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8373256 -0.0000000 0.0000000 0.0000000 3.8373256 0.0000000 0.0000000 0.0000000 3.4814750 -------------------------- Born effective charges -------------------------- 1 Cd 2.5215418 -0.0000000 0.0000000 0.0000000 2.5215418 0.0000000 0.0000000 0.0000000 2.0777589 2 Cd 2.5215418 -0.0000000 0.0000000 0.0000000 2.5215418 0.0000000 0.0000000 0.0000000 2.0777589 3 H 0.3986068 0.0000000 0.0000000 0.0000000 0.3986068 0.0000000 0.0000000 0.0000000 0.5994532 4 H 0.3986068 0.0000000 0.0000000 0.0000000 0.3986068 0.0000000 0.0000000 0.0000000 0.5994532 5 Cl -1.3045212 0.0000000 0.0000000 0.0000000 -1.3045212 0.0000000 0.0000000 0.0000000 -1.1632259 6 Cl -1.3045212 0.0000000 0.0000000 0.0000000 -1.3045212 0.0000000 0.0000000 0.0000000 -1.1632259 7 O -1.6156274 0.0000000 0.0000000 0.0000000 -1.6156274 0.0000000 0.0000000 0.0000000 -1.5139863 8 O -1.6156274 0.0000000 0.0000000 0.0000000 -1.6156274 0.0000000 0.0000000 0.0000000 -1.5139863 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:14:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:14:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.666900142433222 0.000000000000000 0.000000000000000 b -1.833450071216611 3.175628676487947 0.000000000000000 c 0.000000000000000 0.000000000000000 10.197832190000000 Atomic positions (fractional): 1 Cd 0.66666666666667 0.33333333333333 0.50760373889131 112.411 2 Cd 0.33333333333333 0.66666666666667 0.00760373889131 112.411 3 H 0.00000000000000 0.00000000000000 0.68337306056029 1.008 4 H 0.00000000000000 0.00000000000000 0.18337306056029 1.008 5 Cl 0.66666666666667 0.33333333333333 0.84260503855938 35.453 6 Cl 0.33333333333333 0.66666666666667 0.34260503855938 35.453 7 O 0.00000000000000 0.00000000000000 0.58682817198902 15.999 8 O 0.00000000000000 0.00000000000000 0.08682817198902 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.000700427299666 0.000000000000000 0.000000000000000 b -5.500350213649833 9.526886029463842 0.000000000000000 c 0.000000000000000 0.000000000000000 20.395664379999999 Atomic positions (fractional): 1 Cd 0.22222222222222 0.11111111111111 0.25380186944565 112.411 > 1 2 Cd 0.55555555555556 0.11111111111111 0.25380186944565 112.411 > 1 3 Cd 0.88888888888889 0.11111111111111 0.25380186944565 112.411 > 1 4 Cd 0.22222222222222 0.44444444444444 0.25380186944565 112.411 > 1 5 Cd 0.55555555555556 0.44444444444444 0.25380186944565 112.411 > 1 6 Cd 0.88888888888889 0.44444444444444 0.25380186944565 112.411 > 1 7 Cd 0.22222222222222 0.77777777777778 0.25380186944565 112.411 > 1 8 Cd 0.55555555555556 0.77777777777778 0.25380186944565 112.411 > 1 9 Cd 0.88888888888889 0.77777777777778 0.25380186944565 112.411 > 1 10 Cd 0.22222222222222 0.11111111111111 0.75380186944565 112.411 > 1 11 Cd 0.55555555555556 0.11111111111111 0.75380186944565 112.411 > 1 12 Cd 0.88888888888889 0.11111111111111 0.75380186944565 112.411 > 1 13 Cd 0.22222222222222 0.44444444444444 0.75380186944565 112.411 > 1 14 Cd 0.55555555555556 0.44444444444444 0.75380186944565 112.411 > 1 15 Cd 0.88888888888889 0.44444444444444 0.75380186944565 112.411 > 1 16 Cd 0.22222222222222 0.77777777777778 0.75380186944565 112.411 > 1 17 Cd 0.55555555555556 0.77777777777778 0.75380186944565 112.411 > 1 18 Cd 0.88888888888889 0.77777777777778 0.75380186944565 112.411 > 1 19 Cd 0.11111111111111 0.22222222222222 0.00380186944565 112.411 > 19 20 Cd 0.44444444444444 0.22222222222222 0.00380186944565 112.411 > 19 21 Cd 0.77777777777778 0.22222222222222 0.00380186944565 112.411 > 19 22 Cd 0.11111111111111 0.55555555555556 0.00380186944565 112.411 > 19 23 Cd 0.44444444444444 0.55555555555556 0.00380186944565 112.411 > 19 24 Cd 0.77777777777778 0.55555555555556 0.00380186944565 112.411 > 19 25 Cd 0.11111111111111 0.88888888888889 0.00380186944565 112.411 > 19 26 Cd 0.44444444444444 0.88888888888889 0.00380186944565 112.411 > 19 27 Cd 0.77777777777778 0.88888888888889 0.00380186944565 112.411 > 19 28 Cd 0.11111111111111 0.22222222222222 0.50380186944565 112.411 > 19 29 Cd 0.44444444444444 0.22222222222222 0.50380186944565 112.411 > 19 30 Cd 0.77777777777778 0.22222222222222 0.50380186944565 112.411 > 19 31 Cd 0.11111111111111 0.55555555555556 0.50380186944565 112.411 > 19 32 Cd 0.44444444444444 0.55555555555556 0.50380186944565 112.411 > 19 33 Cd 0.77777777777778 0.55555555555556 0.50380186944565 112.411 > 19 34 Cd 0.11111111111111 0.88888888888889 0.50380186944565 112.411 > 19 35 Cd 0.44444444444444 0.88888888888889 0.50380186944565 112.411 > 19 36 Cd 0.77777777777778 0.88888888888889 0.50380186944565 112.411 > 19 37 H 0.00000000000000 0.00000000000000 0.34168653028015 1.008 > 37 38 H 0.33333333333333 0.00000000000000 0.34168653028015 1.008 > 37 39 H 0.66666666666667 0.00000000000000 0.34168653028015 1.008 > 37 40 H 0.00000000000000 0.33333333333333 0.34168653028015 1.008 > 37 41 H 0.33333333333333 0.33333333333333 0.34168653028015 1.008 > 37 42 H 0.66666666666667 0.33333333333333 0.34168653028015 1.008 > 37 43 H 0.00000000000000 0.66666666666667 0.34168653028015 1.008 > 37 44 H 0.33333333333333 0.66666666666667 0.34168653028015 1.008 > 37 45 H 0.66666666666667 0.66666666666667 0.34168653028015 1.008 > 37 46 H 0.00000000000000 0.00000000000000 0.84168653028015 1.008 > 37 47 H 0.33333333333333 0.00000000000000 0.84168653028015 1.008 > 37 48 H 0.66666666666667 0.00000000000000 0.84168653028015 1.008 > 37 49 H 0.00000000000000 0.33333333333333 0.84168653028015 1.008 > 37 50 H 0.33333333333333 0.33333333333333 0.84168653028015 1.008 > 37 51 H 0.66666666666667 0.33333333333333 0.84168653028015 1.008 > 37 52 H 0.00000000000000 0.66666666666667 0.84168653028015 1.008 > 37 53 H 0.33333333333333 0.66666666666667 0.84168653028015 1.008 > 37 54 H 0.66666666666667 0.66666666666667 0.84168653028015 1.008 > 37 55 H 0.00000000000000 0.00000000000000 0.09168653028015 1.008 > 55 56 H 0.33333333333333 0.00000000000000 0.09168653028015 1.008 > 55 57 H 0.66666666666667 0.00000000000000 0.09168653028015 1.008 > 55 58 H 0.00000000000000 0.33333333333333 0.09168653028015 1.008 > 55 59 H 0.33333333333333 0.33333333333333 0.09168653028015 1.008 > 55 60 H 0.66666666666667 0.33333333333333 0.09168653028015 1.008 > 55 61 H 0.00000000000000 0.66666666666667 0.09168653028015 1.008 > 55 62 H 0.33333333333333 0.66666666666667 0.09168653028015 1.008 > 55 63 H 0.66666666666667 0.66666666666667 0.09168653028015 1.008 > 55 64 H 0.00000000000000 0.00000000000000 0.59168653028015 1.008 > 55 65 H 0.33333333333333 0.00000000000000 0.59168653028015 1.008 > 55 66 H 0.66666666666667 0.00000000000000 0.59168653028015 1.008 > 55 67 H 0.00000000000000 0.33333333333333 0.59168653028015 1.008 > 55 68 H 0.33333333333333 0.33333333333333 0.59168653028015 1.008 > 55 69 H 0.66666666666667 0.33333333333333 0.59168653028015 1.008 > 55 70 H 0.00000000000000 0.66666666666667 0.59168653028015 1.008 > 55 71 H 0.33333333333333 0.66666666666667 0.59168653028015 1.008 > 55 72 H 0.66666666666667 0.66666666666667 0.59168653028015 1.008 > 55 73 Cl 0.22222222222222 0.11111111111111 0.42130251927969 35.453 > 73 74 Cl 0.55555555555556 0.11111111111111 0.42130251927969 35.453 > 73 75 Cl 0.88888888888889 0.11111111111111 0.42130251927969 35.453 > 73 76 Cl 0.22222222222222 0.44444444444444 0.42130251927969 35.453 > 73 77 Cl 0.55555555555556 0.44444444444444 0.42130251927969 35.453 > 73 78 Cl 0.88888888888889 0.44444444444444 0.42130251927969 35.453 > 73 79 Cl 0.22222222222222 0.77777777777778 0.42130251927969 35.453 > 73 80 Cl 0.55555555555556 0.77777777777778 0.42130251927969 35.453 > 73 81 Cl 0.88888888888889 0.77777777777778 0.42130251927969 35.453 > 73 82 Cl 0.22222222222222 0.11111111111111 0.92130251927969 35.453 > 73 83 Cl 0.55555555555556 0.11111111111111 0.92130251927969 35.453 > 73 84 Cl 0.88888888888889 0.11111111111111 0.92130251927969 35.453 > 73 85 Cl 0.22222222222222 0.44444444444444 0.92130251927969 35.453 > 73 86 Cl 0.55555555555556 0.44444444444444 0.92130251927969 35.453 > 73 87 Cl 0.88888888888889 0.44444444444444 0.92130251927969 35.453 > 73 88 Cl 0.22222222222222 0.77777777777778 0.92130251927969 35.453 > 73 89 Cl 0.55555555555556 0.77777777777778 0.92130251927969 35.453 > 73 90 Cl 0.88888888888889 0.77777777777778 0.92130251927969 35.453 > 73 91 Cl 0.11111111111111 0.22222222222222 0.17130251927969 35.453 > 91 92 Cl 0.44444444444444 0.22222222222222 0.17130251927969 35.453 > 91 93 Cl 0.77777777777778 0.22222222222222 0.17130251927969 35.453 > 91 94 Cl 0.11111111111111 0.55555555555556 0.17130251927969 35.453 > 91 95 Cl 0.44444444444444 0.55555555555556 0.17130251927969 35.453 > 91 96 Cl 0.77777777777778 0.55555555555556 0.17130251927969 35.453 > 91 97 Cl 0.11111111111111 0.88888888888889 0.17130251927969 35.453 > 91 98 Cl 0.44444444444444 0.88888888888889 0.17130251927969 35.453 > 91 99 Cl 0.77777777777778 0.88888888888889 0.17130251927969 35.453 > 91 100 Cl 0.11111111111111 0.22222222222222 0.67130251927969 35.453 > 91 101 Cl 0.44444444444444 0.22222222222222 0.67130251927969 35.453 > 91 102 Cl 0.77777777777778 0.22222222222222 0.67130251927969 35.453 > 91 103 Cl 0.11111111111111 0.55555555555556 0.67130251927969 35.453 > 91 104 Cl 0.44444444444444 0.55555555555556 0.67130251927969 35.453 > 91 105 Cl 0.77777777777778 0.55555555555556 0.67130251927969 35.453 > 91 106 Cl 0.11111111111111 0.88888888888889 0.67130251927969 35.453 > 91 107 Cl 0.44444444444444 0.88888888888889 0.67130251927969 35.453 > 91 108 Cl 0.77777777777778 0.88888888888889 0.67130251927969 35.453 > 91 109 O 0.00000000000000 0.00000000000000 0.29341408599451 15.999 > 109 110 O 0.33333333333333 0.00000000000000 0.29341408599451 15.999 > 109 111 O 0.66666666666667 0.00000000000000 0.29341408599451 15.999 > 109 112 O 0.00000000000000 0.33333333333333 0.29341408599451 15.999 > 109 113 O 0.33333333333333 0.33333333333333 0.29341408599451 15.999 > 109 114 O 0.66666666666667 0.33333333333333 0.29341408599451 15.999 > 109 115 O 0.00000000000000 0.66666666666667 0.29341408599451 15.999 > 109 116 O 0.33333333333333 0.66666666666667 0.29341408599451 15.999 > 109 117 O 0.66666666666667 0.66666666666667 0.29341408599451 15.999 > 109 118 O 0.00000000000000 0.00000000000000 0.79341408599451 15.999 > 109 119 O 0.33333333333333 0.00000000000000 0.79341408599451 15.999 > 109 120 O 0.66666666666667 0.00000000000000 0.79341408599451 15.999 > 109 121 O 0.00000000000000 0.33333333333333 0.79341408599451 15.999 > 109 122 O 0.33333333333333 0.33333333333333 0.79341408599451 15.999 > 109 123 O 0.66666666666667 0.33333333333333 0.79341408599451 15.999 > 109 124 O 0.00000000000000 0.66666666666667 0.79341408599451 15.999 > 109 125 O 0.33333333333333 0.66666666666667 0.79341408599451 15.999 > 109 126 O 0.66666666666667 0.66666666666667 0.79341408599451 15.999 > 109 127 O 0.00000000000000 0.00000000000000 0.04341408599451 15.999 > 127 128 O 0.33333333333333 0.00000000000000 0.04341408599451 15.999 > 127 129 O 0.66666666666667 0.00000000000000 0.04341408599451 15.999 > 127 130 O 0.00000000000000 0.33333333333333 0.04341408599451 15.999 > 127 131 O 0.33333333333333 0.33333333333333 0.04341408599451 15.999 > 127 132 O 0.66666666666667 0.33333333333333 0.04341408599451 15.999 > 127 133 O 0.00000000000000 0.66666666666667 0.04341408599451 15.999 > 127 134 O 0.33333333333333 0.66666666666667 0.04341408599451 15.999 > 127 135 O 0.66666666666667 0.66666666666667 0.04341408599451 15.999 > 127 136 O 0.00000000000000 0.00000000000000 0.54341408599451 15.999 > 127 137 O 0.33333333333333 0.00000000000000 0.54341408599451 15.999 > 127 138 O 0.66666666666667 0.00000000000000 0.54341408599451 15.999 > 127 139 O 0.00000000000000 0.33333333333333 0.54341408599451 15.999 > 127 140 O 0.33333333333333 0.33333333333333 0.54341408599451 15.999 > 127 141 O 0.66666666666667 0.33333333333333 0.54341408599451 15.999 > 127 142 O 0.00000000000000 0.66666666666667 0.54341408599451 15.999 > 127 143 O 0.33333333333333 0.66666666666667 0.54341408599451 15.999 > 127 144 O 0.66666666666667 0.66666666666667 0.54341408599451 15.999 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8373256 -0.0000000 0.0000000 0.0000000 3.8373256 0.0000000 0.0000000 0.0000000 3.4814750 -------------------------- Born effective charges -------------------------- 1 Cd 2.5215418 -0.0000000 0.0000000 0.0000000 2.5215418 0.0000000 0.0000000 0.0000000 2.0777589 2 Cd 2.5215418 -0.0000000 0.0000000 0.0000000 2.5215418 0.0000000 0.0000000 0.0000000 2.0777589 3 H 0.3986068 0.0000000 0.0000000 0.0000000 0.3986068 0.0000000 0.0000000 0.0000000 0.5994532 4 H 0.3986068 0.0000000 0.0000000 0.0000000 0.3986068 0.0000000 0.0000000 0.0000000 0.5994532 5 Cl -1.3045212 0.0000000 0.0000000 0.0000000 -1.3045212 0.0000000 0.0000000 0.0000000 -1.1632259 6 Cl -1.3045212 0.0000000 0.0000000 0.0000000 -1.3045212 0.0000000 0.0000000 0.0000000 -1.1632259 7 O -1.6156274 0.0000000 0.0000000 0.0000000 -1.6156274 0.0000000 0.0000000 0.0000000 -1.5139863 8 O -1.6156274 0.0000000 0.0000000 0.0000000 -1.6156274 0.0000000 0.0000000 0.0000000 -1.5139863 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.84, Number of G-points: 287, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 -0.000 0.000) 0.000 2.279 ( 0.000 -0.000 0.000) 0.000 3.164 ( -0.000 0.000 -0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 -0.000 0.000) 0.000 8.686 ( 0.000 0.000 -0.000) 0.000 8.686 ( 0.000 0.000 0.000) 0.000 8.695 ( 0.000 0.000 0.000) 0.000 8.695 ( -0.000 0.000 0.000) 0.000 10.212 ( 0.000 -0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 20.971 ( -0.000 -0.000 -0.000) 0.000 20.971 ( 0.000 0.000 0.000) 0.000 21.138 ( -0.000 0.000 -0.000) 0.000 21.138 ( 0.000 0.000 -0.000) 0.000 107.195 ( 0.000 -0.000 -0.000) 0.000 107.643 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.145 ( 8.286 4.784 0.000) 9.568 0.387 ( 17.019 9.826 0.000) 19.652 0.881 ( 38.244 22.080 0.000) 44.160 0.891 ( 7.591 4.383 0.000) 8.766 1.155 ( 25.995 15.008 0.000) 30.016 2.196 ( -6.983 -4.032 0.000) 8.063 3.168 ( 0.500 0.288 0.000) 0.577 3.241 ( 1.563 0.903 0.000) 1.805 3.338 ( 14.498 8.370 0.000) 16.740 4.383 ( 9.511 5.491 0.000) 10.982 5.540 ( -3.005 -1.735 0.000) 3.469 6.696 ( -8.407 -4.854 0.000) 9.708 8.710 ( 2.562 1.479 0.000) 2.958 8.745 ( 3.770 2.177 0.000) 4.354 8.906 ( 17.163 9.909 0.000) 19.818 9.980 ( 1.232 0.712 0.000) 1.423 10.213 ( 0.291 0.168 0.000) 0.336 10.497 ( -6.975 -4.027 0.000) 8.054 20.982 ( 0.985 0.569 0.000) 1.137 21.139 ( 0.050 0.029 0.000) 0.058 21.265 ( 10.661 6.155 0.000) 12.311 22.162 ( 0.969 0.559 0.000) 1.119 107.188 ( -0.654 -0.378 0.000) 0.756 107.600 ( -3.638 -2.101 0.000) 4.201 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.385 ( 12.558 7.250 0.000) 14.501 0.772 ( 16.774 9.684 0.000) 19.369 1.115 ( 11.473 6.624 0.000) 13.248 1.720 ( 33.965 19.610 0.000) 39.220 1.808 ( 29.376 16.960 0.000) 33.920 1.993 ( -8.736 -5.044 0.000) 10.088 3.192 ( 1.667 0.962 0.000) 1.924 3.288 ( 2.551 1.473 0.000) 2.945 3.769 ( 22.108 12.764 0.000) 25.528 4.670 ( 14.786 8.537 0.000) 17.073 5.444 ( -5.280 -3.048 0.000) 6.096 6.455 ( -12.286 -7.093 0.000) 14.187 8.802 ( 5.396 3.115 0.000) 6.230 8.856 ( 5.855 3.380 0.000) 6.761 9.394 ( 24.089 13.908 0.000) 27.815 9.995 ( -0.324 -0.187 0.000) 0.374 10.245 ( 1.954 1.128 0.000) 2.256 10.304 ( -8.007 -4.623 0.000) 9.245 21.015 ( 1.932 1.115 0.000) 2.231 21.139 ( -0.093 -0.053 0.000) 0.107 21.585 ( 16.445 9.495 0.000) 18.989 22.194 ( 1.836 1.060 0.000) 2.120 107.166 ( -1.217 -0.703 0.000) 1.405 107.489 ( -5.790 -3.343 0.000) 6.686 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 14.087 8.133 0.000) 16.267 1.146 ( 16.044 9.263 0.000) 18.526 1.391 ( 12.485 7.208 0.000) 14.417 1.707 ( -11.738 -6.777 0.000) 13.554 2.460 ( 27.014 15.597 0.000) 31.193 2.514 ( 31.973 18.460 0.000) 36.919 3.245 ( 2.970 1.715 0.000) 3.429 3.354 ( 3.137 1.811 0.000) 3.622 4.290 ( 22.723 13.119 0.000) 26.238 5.004 ( 12.719 7.343 0.000) 14.686 5.324 ( -3.713 -2.144 0.000) 4.287 6.156 ( -13.739 -7.932 0.000) 15.865 8.946 ( 7.101 4.100 0.000) 8.200 9.002 ( 6.792 3.921 0.000) 7.843 9.892 ( 10.589 6.113 0.000) 12.227 9.992 ( 3.917 2.262 0.000) 4.523 10.113 ( -1.217 -0.703 0.000) 1.405 10.378 ( 6.976 4.028 0.000) 8.056 21.068 ( 2.667 1.540 0.000) 3.080 21.134 ( -0.403 -0.233 0.000) 0.465 21.971 ( 16.683 9.632 0.000) 19.264 22.246 ( 2.876 1.660 0.000) 3.321 107.134 ( -1.607 -0.928 0.000) 1.855 107.350 ( -6.182 -3.569 0.000) 7.138 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 12.768 7.372 0.000) 14.743 1.458 ( -9.488 -5.478 0.000) 10.956 1.495 ( 14.542 8.396 0.000) 16.792 1.670 ( 11.838 6.835 0.000) 13.670 3.023 ( 22.362 12.911 0.000) 25.822 3.184 ( 26.571 15.341 0.000) 30.681 3.323 ( 3.794 2.191 0.000) 4.381 3.427 ( 3.274 1.890 0.000) 3.780 4.747 ( 15.205 8.778 0.000) 17.557 5.099 ( -0.556 -0.321 0.000) 0.642 5.429 ( 10.604 6.122 0.000) 12.244 5.845 ( -13.004 -7.508 0.000) 15.016 9.113 ( 7.363 4.251 0.000) 8.502 9.157 ( 6.750 3.897 0.000) 7.795 9.878 ( -3.288 -1.899 0.000) 3.797 9.922 ( -4.083 -2.357 0.000) 4.715 10.481 ( 18.510 10.687 0.000) 21.374 10.562 ( 9.488 5.478 0.000) 10.956 21.121 ( -0.685 -0.395 0.000) 0.791 21.133 ( 2.967 1.713 0.000) 3.427 22.257 ( 5.517 3.185 0.000) 6.371 22.386 ( 12.010 6.934 0.000) 13.868 107.095 ( -1.764 -1.019 0.000) 2.037 107.217 ( -5.400 -3.118 0.000) 6.236 ======================= Grid point 5 (6/90) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 3.046 1.759 0.000) 3.517 1.333 ( 2.289 1.322 0.000) 2.644 1.800 ( 12.042 6.952 0.000) 13.905 1.921 ( 10.100 5.831 0.000) 11.662 3.410 ( 3.673 2.120 0.000) 4.241 3.472 ( 17.109 9.878 0.000) 19.756 3.499 ( 2.997 1.730 0.000) 3.461 3.709 ( 19.423 11.214 0.000) 22.427 4.831 ( -3.911 -2.258 0.000) 4.517 5.273 ( 12.350 7.130 0.000) 14.261 5.483 ( -9.696 -5.598 0.000) 11.196 5.741 ( 7.537 4.351 0.000) 8.703 9.270 ( 6.244 3.605 0.000) 7.209 9.304 ( 6.028 3.480 0.000) 6.960 9.805 ( -2.559 -1.477 0.000) 2.955 9.862 ( -1.740 -1.004 0.000) 2.009 10.745 ( 8.617 4.975 0.000) 9.950 10.884 ( 14.463 8.350 0.000) 16.701 21.104 ( -0.775 -0.448 0.000) 0.895 21.199 ( 2.744 1.584 0.000) 3.168 22.333 ( 2.577 1.488 0.000) 2.976 22.668 ( 11.308 6.528 0.000) 13.057 107.056 ( -1.661 -0.959 0.000) 1.918 107.109 ( -4.091 -2.362 0.000) 4.724 ======================= Grid point 6 (7/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 1.504 0.868 0.000) 1.737 1.468 ( 5.291 3.055 0.000) 6.110 2.034 ( 8.464 4.887 0.000) 9.774 2.123 ( 7.572 4.372 0.000) 8.744 3.483 ( 2.562 1.479 0.000) 2.959 3.562 ( 2.466 1.424 0.000) 2.847 3.803 ( 12.153 7.016 0.000) 14.033 4.055 ( 10.853 6.266 0.000) 12.533 4.742 ( -2.798 -1.615 0.000) 3.231 5.211 ( -10.806 -6.239 0.000) 12.478 5.549 ( 9.296 5.367 0.000) 10.734 5.924 ( 7.125 4.114 0.000) 8.228 9.391 ( 4.366 2.521 0.000) 5.041 9.426 ( 4.571 2.639 0.000) 5.279 9.767 ( -0.853 -0.492 0.000) 0.985 9.832 ( -0.952 -0.550 0.000) 1.100 10.925 ( 7.005 4.044 0.000) 8.089 11.155 ( 9.297 5.368 0.000) 10.736 21.088 ( -0.631 -0.364 0.000) 0.728 21.255 ( 2.058 1.188 0.000) 2.376 22.384 ( 1.907 1.101 0.000) 2.202 22.884 ( 7.599 4.387 0.000) 8.774 107.021 ( -1.369 -0.790 0.000) 1.580 107.033 ( -2.590 -1.495 0.000) 2.991 ======================= Grid point 7 (8/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 3.783 2.184 0.000) 4.368 1.539 ( 1.114 0.643 0.000) 1.287 2.179 ( 4.248 2.452 0.000) 4.905 2.259 ( 4.198 2.423 0.000) 4.847 3.525 ( 1.166 0.673 0.000) 1.346 3.608 ( 1.479 0.854 0.000) 1.708 4.028 ( 7.689 4.439 0.000) 8.878 4.202 ( 2.421 1.398 0.000) 2.795 4.722 ( 0.922 0.532 0.000) 1.064 4.996 ( -7.700 -4.446 0.000) 8.892 5.708 ( 4.628 2.672 0.000) 5.343 6.050 ( 3.858 2.228 0.000) 4.455 9.467 ( 2.267 1.309 0.000) 2.618 9.506 ( 2.416 1.395 0.000) 2.789 9.760 ( 0.062 0.036 0.000) 0.071 9.815 ( -0.570 -0.329 0.000) 0.658 11.053 ( 4.042 2.334 0.000) 4.667 11.309 ( 4.413 2.548 0.000) 5.095 21.076 ( -0.340 -0.196 0.000) 0.392 21.291 ( 1.088 0.628 0.000) 1.256 22.418 ( 1.047 0.605 0.000) 1.209 23.013 ( 3.761 2.172 0.000) 4.343 106.986 ( -1.275 -0.736 0.000) 1.473 106.999 ( -0.730 -0.422 0.000) 0.843 ======================= Grid point 8 (9/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 4.134 ( -0.000 -0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 9.493 ( 0.000 0.000 0.000) 0.000 9.534 ( 0.000 0.000 0.000) 0.000 9.762 ( 0.000 0.000 0.000) 0.000 9.808 ( 0.000 0.000 0.000) 0.000 11.100 ( 0.000 0.000 0.000) 0.000 11.359 ( 0.000 0.000 0.000) 0.000 21.072 ( 0.000 0.000 0.000) 0.000 21.303 ( 0.000 0.000 0.000) 0.000 22.431 ( 0.000 0.000 0.000) 0.000 23.056 ( 0.000 0.000 0.000) 0.000 106.972 ( 0.000 0.000 0.000) 0.000 106.991 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/90) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 6.374 11.040 0.000) 12.748 0.691 ( 10.558 18.287 0.000) 21.116 1.069 ( 7.068 12.242 0.000) 14.136 1.498 ( 20.845 36.104 0.000) 41.690 1.613 ( 16.555 28.673 0.000) 33.109 2.044 ( -6.104 -10.572 0.000) 12.207 3.208 ( 1.724 2.986 0.000) 3.448 3.272 ( 1.905 3.299 0.000) 3.809 3.641 ( 11.773 20.392 0.000) 23.546 4.566 ( 7.268 12.588 0.000) 14.536 5.474 ( -2.785 -4.824 0.000) 5.571 6.526 ( -6.742 -11.678 0.000) 13.484 8.794 ( 3.140 5.439 0.000) 6.281 8.805 ( 3.102 5.373 0.000) 6.205 9.248 ( 13.271 22.986 0.000) 26.542 9.994 ( 0.126 0.218 0.000) 0.252 10.232 ( 1.341 2.323 0.000) 2.682 10.356 ( -5.461 -9.459 0.000) 10.923 21.007 ( 1.077 1.866 0.000) 2.154 21.140 ( 0.090 0.156 0.000) 0.181 21.486 ( 8.814 15.266 0.000) 17.627 22.182 ( 0.847 1.467 0.000) 1.694 107.173 ( -0.624 -1.081 0.000) 1.248 107.524 ( -3.116 -5.397 0.000) 6.232 ======================= Grid point 19 (11/90) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 10.960 10.722 0.000) 15.333 1.059 ( 11.242 17.847 0.000) 21.093 1.337 ( 8.213 14.721 0.000) 16.857 1.794 ( -8.677 -10.652 0.000) 13.739 2.214 ( 22.105 22.947 0.000) 31.862 2.224 ( 26.036 26.719 0.000) 37.307 3.273 ( 0.360 6.842 0.000) 6.852 3.359 ( 2.562 5.547 0.000) 6.111 4.093 ( 17.388 19.008 0.000) 25.762 4.851 ( 12.195 9.329 0.000) 15.354 5.362 ( -4.101 -4.815 0.000) 6.324 6.262 ( -10.080 -12.033 0.000) 15.697 8.915 ( 3.882 7.790 0.000) 8.704 8.946 ( 5.848 5.977 0.000) 8.362 9.741 ( 17.537 19.837 0.000) 26.478 9.977 ( -0.844 -1.682 0.000) 1.882 10.161 ( -6.357 -7.197 0.000) 9.602 10.319 ( 4.684 4.594 0.000) 6.561 21.054 ( 1.740 2.675 0.000) 3.191 21.144 ( -0.175 0.632 0.000) 0.656 21.827 ( 13.069 14.318 0.000) 19.386 22.219 ( 1.816 1.423 0.000) 2.307 107.146 ( -1.129 -1.310 0.000) 1.729 107.401 ( -4.697 -5.418 0.000) 7.171 ======================= Grid point 20 (12/90) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 12.269 9.045 0.000) 15.243 1.394 ( 7.554 10.078 0.000) 12.595 1.559 ( -5.285 -1.547 0.000) 5.506 1.627 ( 7.071 14.837 0.000) 16.435 2.785 ( 21.542 16.861 0.000) 27.356 2.903 ( 25.506 20.231 0.000) 32.555 3.356 ( 0.019 9.182 0.000) 9.182 3.457 ( 0.908 8.209 0.000) 8.259 4.566 ( 17.484 14.269 0.000) 22.568 5.066 ( 3.929 -2.029 0.000) 4.422 5.325 ( 5.559 3.235 0.000) 6.432 5.960 ( -11.266 -11.609 0.000) 16.177 9.072 ( 4.983 8.324 0.000) 9.702 9.110 ( 5.608 7.055 0.000) 9.012 9.911 ( -2.523 -1.407 0.000) 2.889 9.962 ( -4.278 -4.413 0.000) 6.146 10.284 ( 17.798 14.128 0.000) 22.724 10.472 ( 7.177 5.358 0.000) 8.957 21.117 ( 2.111 3.338 0.000) 3.949 21.145 ( -0.956 1.451 0.000) 1.737 22.173 ( 11.040 9.826 0.000) 14.780 22.282 ( 5.183 2.265 0.000) 5.657 107.111 ( -1.440 -1.410 0.000) 2.015 107.268 ( -4.831 -4.626 0.000) 6.689 ======================= Grid point 21 (13/90) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 9.949 5.772 0.000) 11.502 1.316 ( -2.945 -7.308 0.000) 7.879 1.769 ( 6.951 17.955 0.000) 19.253 1.896 ( 5.971 15.373 0.000) 16.492 3.266 ( 18.191 11.351 0.000) 21.442 3.446 ( 2.933 10.454 0.000) 10.858 3.478 ( 17.759 13.627 0.000) 22.385 3.551 ( 0.056 10.237 0.000) 10.237 4.842 ( 0.922 -0.311 0.000) 0.973 5.117 ( 11.186 3.244 0.000) 11.647 5.511 ( 4.537 0.585 0.000) 4.574 5.690 ( -4.268 -6.484 0.000) 7.763 9.237 ( 4.596 7.980 0.000) 9.209 9.271 ( 4.654 7.582 0.000) 8.896 9.839 ( -3.276 -1.858 0.000) 3.766 9.877 ( -1.853 -2.138 0.000) 2.829 10.644 ( 8.839 5.455 0.000) 10.387 10.710 ( 15.336 9.279 0.000) 17.925 21.140 ( -1.793 2.411 0.000) 3.004 21.188 ( 1.944 3.805 0.000) 4.273 22.298 ( 2.719 1.186 0.000) 2.966 22.523 ( 12.481 6.218 0.000) 13.944 107.071 ( -1.505 -1.365 0.000) 2.031 107.151 ( -4.088 -3.495 0.000) 5.378 ======================= Grid point 22 (14/90) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.987 -2.793 0.000) 2.962 1.378 ( 7.861 2.327 0.000) 8.199 2.037 ( 4.253 16.430 0.000) 16.971 2.125 ( 3.624 14.325 0.000) 14.777 3.523 ( 0.141 8.344 0.000) 8.345 3.613 ( 1.438 10.046 0.000) 10.149 3.668 ( 9.550 9.896 0.000) 13.752 3.900 ( 15.070 7.870 0.000) 17.002 4.761 ( -3.123 -4.536 0.000) 5.507 5.289 ( -5.063 -8.549 0.000) 9.936 5.430 ( 7.629 3.491 0.000) 8.390 5.807 ( 9.652 1.888 0.000) 9.835 9.378 ( 3.104 7.210 0.000) 7.850 9.413 ( 3.135 7.527 0.000) 8.153 9.784 ( -1.794 -0.582 0.000) 1.886 9.838 ( -0.886 -1.314 0.000) 1.584 10.829 ( 8.091 3.333 0.000) 8.750 11.021 ( 12.030 5.207 0.000) 13.109 21.132 ( -2.424 3.400 0.000) 4.176 21.254 ( 1.211 3.982 0.000) 4.162 22.349 ( 2.627 -0.063 0.000) 2.628 22.762 ( 10.246 2.691 0.000) 10.594 107.034 ( -1.312 -1.178 0.000) 1.763 107.062 ( -2.961 -2.336 0.000) 3.771 ======================= Grid point 23 (15/90) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 4.617 -0.179 0.000) 4.620 1.493 ( 4.155 -0.351 0.000) 4.170 2.228 ( 0.270 14.196 0.000) 14.199 2.296 ( 0.668 12.700 0.000) 12.718 3.583 ( -2.205 8.022 0.000) 8.319 3.687 ( -3.203 11.006 0.000) 11.463 3.926 ( 9.654 5.569 0.000) 11.145 4.139 ( 7.081 2.202 0.000) 7.415 4.697 ( 0.388 -2.904 0.000) 2.930 5.061 ( -7.589 -8.883 0.000) 11.684 5.619 ( 7.975 1.660 0.000) 8.146 5.964 ( 7.327 -0.075 0.000) 7.328 9.482 ( 0.997 6.624 0.000) 6.699 9.520 ( 0.981 6.828 0.000) 6.898 9.761 ( -0.620 -0.200 0.000) 0.651 9.817 ( -0.379 -0.911 0.000) 0.986 10.978 ( 6.491 1.238 0.000) 6.608 11.221 ( 7.847 1.226 0.000) 7.942 21.125 ( -2.769 4.233 0.000) 5.058 21.304 ( 0.083 3.859 0.000) 3.859 22.386 ( 2.339 -1.012 0.000) 2.548 22.922 ( 7.387 -0.673 0.000) 7.417 107.002 ( -1.537 -1.168 0.000) 1.931 107.007 ( -1.075 -1.002 0.000) 1.470 ======================= Grid point 24 (16/90) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 3.875 -0.446 0.000) 3.901 1.520 ( 1.238 -2.284 0.000) 2.598 2.323 ( -3.978 11.737 0.000) 12.393 2.390 ( -3.187 10.518 0.000) 10.990 3.609 ( -3.505 7.341 0.000) 8.134 3.724 ( -4.963 10.551 0.000) 11.660 4.097 ( 5.322 2.680 0.000) 5.959 4.197 ( 0.478 -1.750 0.000) 1.814 4.713 ( 3.110 -1.490 0.000) 3.449 4.887 ( -3.029 -6.434 0.000) 7.111 5.720 ( 3.752 -1.405 0.000) 4.006 6.049 ( 3.922 -2.342 0.000) 4.568 9.539 ( -1.679 6.000 0.000) 6.231 9.577 ( -1.589 5.721 0.000) 5.937 9.754 ( 0.256 -0.825 0.000) 0.864 9.807 ( -0.057 -0.433 0.000) 0.437 11.064 ( 3.359 -1.196 0.000) 3.566 11.316 ( 3.813 -1.893 0.000) 4.258 21.121 ( -2.850 4.742 0.000) 5.533 21.331 ( -1.183 3.437 0.000) 3.635 22.407 ( 1.673 -1.812 0.000) 2.466 23.001 ( 4.257 -3.385 0.000) 5.439 106.975 ( -0.560 -0.445 0.000) 0.715 106.991 ( -0.210 -0.471 0.000) 0.516 ======================= Grid point 35 (17/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 7.320 12.679 0.000) 14.641 1.387 ( 5.463 9.463 0.000) 10.926 1.606 ( -1.290 -2.235 0.000) 2.580 1.651 ( 9.515 16.481 0.000) 19.030 2.673 ( 13.412 23.231 0.000) 26.825 2.772 ( 16.008 27.726 0.000) 32.016 3.430 ( 4.758 8.241 0.000) 9.516 3.490 ( 4.358 7.548 0.000) 8.715 4.482 ( 11.442 19.817 0.000) 22.883 4.996 ( 1.806 3.128 0.000) 3.612 5.300 ( 0.553 0.957 0.000) 1.106 5.998 ( -8.266 -14.317 0.000) 16.531 9.088 ( 4.896 8.480 0.000) 9.792 9.088 ( 5.227 9.054 0.000) 10.455 9.931 ( -1.477 -2.559 0.000) 2.955 9.975 ( -2.466 -4.271 0.000) 4.932 10.194 ( 10.473 18.140 0.000) 20.946 10.435 ( 3.976 6.886 0.000) 7.951 21.117 ( 2.147 3.718 0.000) 4.293 21.163 ( 0.732 1.268 0.000) 1.464 22.119 ( 8.496 14.715 0.000) 16.991 22.249 ( 0.953 1.651 0.000) 1.906 107.116 ( -1.002 -1.735 0.000) 2.003 107.287 ( -3.407 -5.901 0.000) 6.814 ======================= Grid point 36 (18/90) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 8.491 9.088 0.000) 12.437 1.295 ( -4.454 -9.180 0.000) 10.203 1.850 ( 7.876 20.392 0.000) 21.860 1.967 ( 7.061 18.255 0.000) 19.573 3.107 ( 14.642 15.579 0.000) 21.380 3.289 ( 17.289 18.577 0.000) 25.377 3.581 ( 0.747 12.957 0.000) 12.979 3.645 ( 3.178 10.182 0.000) 10.666 4.825 ( 5.700 10.515 0.000) 11.960 4.971 ( 4.010 -5.105 0.000) 6.491 5.425 ( 6.928 5.979 0.000) 9.152 5.715 ( -8.501 -12.847 0.000) 15.405 9.254 ( 4.259 9.479 0.000) 10.392 9.275 ( 5.303 9.552 0.000) 10.925 9.872 ( -2.934 -2.762 0.000) 4.029 9.883 ( -1.667 -2.680 0.000) 3.156 10.561 ( 11.005 12.564 0.000) 16.702 10.585 ( 7.308 6.633 0.000) 9.869 21.190 ( -0.122 3.189 0.000) 3.192 21.197 ( 2.160 4.599 0.000) 5.082 22.277 ( 1.066 1.373 0.000) 1.738 22.395 ( 9.731 8.369 0.000) 12.834 107.080 ( -1.228 -1.698 0.000) 2.095 107.176 ( -3.409 -4.558 0.000) 5.692 ======================= Grid point 37 (19/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -0.724 -4.106 0.000) 4.170 1.268 ( 7.750 3.624 0.000) 8.555 2.166 ( 4.407 21.492 0.000) 21.940 2.242 ( 3.524 19.020 0.000) 19.344 3.463 ( 12.490 8.666 0.000) 15.202 3.688 ( 6.670 12.348 0.000) 14.034 3.736 ( 6.910 13.231 0.000) 14.926 3.791 ( 0.659 13.399 0.000) 13.415 4.770 ( -4.317 -5.531 0.000) 7.017 5.171 ( 9.829 -0.809 0.000) 9.862 5.428 ( -5.807 -4.792 0.000) 7.529 5.651 ( 9.241 0.545 0.000) 9.257 9.411 ( 3.212 9.216 0.000) 9.760 9.449 ( 3.536 10.232 0.000) 10.826 9.812 ( -1.876 -0.760 0.000) 2.024 9.841 ( -1.230 -1.243 0.000) 1.748 10.732 ( 6.681 3.564 0.000) 7.572 10.872 ( 11.355 6.622 0.000) 13.145 21.216 ( -1.618 5.281 0.000) 5.523 21.281 ( 1.555 5.560 0.000) 5.773 22.306 ( 1.755 -0.410 0.000) 1.803 22.614 ( 9.291 2.896 0.000) 9.732 107.043 ( -1.204 -1.522 0.000) 1.941 107.085 ( -2.792 -3.149 0.000) 4.209 ======================= Grid point 38 (20/90) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 3.520 -1.031 0.000) 3.668 1.407 ( 5.480 0.567 0.000) 5.510 2.412 ( -0.180 20.839 0.000) 20.840 2.456 ( -0.212 18.594 0.000) 18.596 3.677 ( 3.876 6.146 0.000) 7.266 3.861 ( 3.192 12.989 0.000) 13.376 3.899 ( -2.927 14.981 0.000) 15.264 4.016 ( 9.996 4.259 0.000) 10.866 4.663 ( -1.479 -5.206 0.000) 5.412 5.079 ( -6.128 -11.667 0.000) 13.179 5.490 ( 8.097 1.817 0.000) 8.299 5.810 ( 9.127 -1.606 0.000) 9.267 9.541 ( 1.706 8.627 0.000) 8.795 9.591 ( 1.186 10.195 0.000) 10.263 9.787 ( -1.768 1.207 0.000) 2.140 9.815 ( -0.695 -0.819 0.000) 1.074 10.870 ( 6.815 0.712 0.000) 6.852 11.082 ( 9.016 0.942 0.000) 9.065 21.238 ( -3.108 7.293 0.000) 7.928 21.354 ( 0.190 6.144 0.000) 6.147 22.329 ( 2.289 -1.994 0.000) 3.036 22.768 ( 8.297 -2.196 0.000) 8.583 107.010 ( -0.956 -1.233 0.000) 1.561 107.020 ( -1.873 -1.890 0.000) 2.661 ======================= Grid point 39 (21/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 5.079 0.213 0.000) 5.084 1.463 ( 2.409 -2.429 0.000) 3.422 2.563 ( -5.174 19.088 0.000) 19.777 2.597 ( -4.102 17.157 0.000) 17.640 3.752 ( -2.041 7.574 0.000) 7.844 3.970 ( -6.691 16.487 0.000) 17.793 4.037 ( 5.117 6.384 0.000) 8.181 4.151 ( 3.529 -0.116 0.000) 3.531 4.631 ( 2.933 -3.712 0.000) 4.731 4.872 ( -4.734 -10.015 0.000) 11.077 5.615 ( 6.169 -2.063 0.000) 6.505 5.920 ( 7.015 -4.342 0.000) 8.250 9.639 ( 0.153 8.056 0.000) 8.057 9.687 ( -1.591 9.773 0.000) 9.902 9.762 ( -2.653 1.122 0.000) 2.880 9.803 ( -0.209 -0.179 0.000) 0.275 10.970 ( 5.474 -2.115 0.000) 5.868 11.200 ( 6.351 -3.330 0.000) 7.171 21.253 ( -4.367 8.632 0.000) 9.674 21.404 ( -1.551 6.226 0.000) 6.416 22.344 ( 2.508 -3.267 0.000) 4.119 22.856 ( 6.854 -6.048 0.000) 9.141 106.981 ( -0.931 -0.878 0.000) 1.279 106.989 ( -0.416 -0.865 0.000) 0.960 ======================= Grid point 40 (22/90) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 1.203 -2.083 0.000) 2.405 1.464 ( 1.789 -3.099 0.000) 3.578 2.613 ( -9.694 16.790 0.000) 19.387 2.647 ( -8.567 14.839 0.000) 17.134 3.771 ( -4.279 7.412 0.000) 8.558 3.994 ( -8.962 15.522 0.000) 17.923 4.144 ( 1.384 -2.398 0.000) 2.769 4.148 ( -1.542 2.670 0.000) 3.083 4.662 ( 2.229 -3.860 0.000) 4.458 4.757 ( 3.501 -6.064 0.000) 7.002 5.657 ( 2.790 -4.832 0.000) 5.579 5.959 ( 3.850 -6.669 0.000) 7.701 9.696 ( -5.423 9.393 0.000) 10.846 9.720 ( -3.227 5.590 0.000) 6.455 9.731 ( -0.991 1.716 0.000) 1.981 9.800 ( 0.099 -0.171 0.000) 0.198 11.007 ( 2.595 -4.494 0.000) 5.190 11.237 ( 3.443 -5.963 0.000) 6.885 21.258 ( -5.155 8.929 0.000) 10.311 21.422 ( -3.264 5.654 0.000) 6.528 22.349 ( 2.267 -3.926 0.000) 4.534 22.884 ( 4.793 -8.302 0.000) 9.586 106.969 ( 0.086 -0.149 0.000) 0.172 106.981 ( 0.256 -0.444 0.000) 0.512 ======================= Grid point 53 (23/90) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -2.872 -4.974 0.000) 5.743 1.213 ( 4.417 7.650 0.000) 8.833 2.246 ( 11.035 19.113 0.000) 22.069 2.318 ( 9.748 16.883 0.000) 19.495 3.389 ( 7.423 12.857 0.000) 14.846 3.622 ( 8.682 15.038 0.000) 17.364 3.839 ( 5.654 9.793 0.000) 11.308 3.840 ( 7.052 12.215 0.000) 14.105 4.794 ( -4.186 -7.250 0.000) 8.372 5.054 ( 3.626 6.281 0.000) 7.252 5.480 ( -5.307 -9.192 0.000) 10.614 5.546 ( 3.301 5.717 0.000) 6.601 9.431 ( 4.885 8.461 0.000) 9.769 9.473 ( 5.809 10.061 0.000) 11.617 9.823 ( -0.980 -1.697 0.000) 1.960 9.852 ( -0.526 -0.912 0.000) 1.053 10.690 ( 3.016 5.224 0.000) 6.032 10.800 ( 5.912 10.239 0.000) 11.823 21.262 ( 2.312 4.005 0.000) 4.625 21.297 ( 3.095 5.361 0.000) 6.190 22.289 ( 0.037 0.064 0.000) 0.073 22.541 ( 3.531 6.117 0.000) 7.063 107.045 ( -1.004 -1.739 0.000) 2.008 107.093 ( -2.175 -3.767 0.000) 4.350 ======================= Grid point 54 (24/90) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 1.231 -0.501 0.000) 1.329 1.339 ( 4.013 2.927 0.000) 4.967 2.585 ( 5.530 20.465 0.000) 21.199 2.617 ( 4.629 18.428 0.000) 19.001 3.609 ( 7.290 6.234 0.000) 9.592 3.872 ( 7.881 6.571 0.000) 10.261 4.005 ( 1.552 12.660 0.000) 12.754 4.069 ( 3.462 14.676 0.000) 15.078 4.659 ( -3.987 -5.247 0.000) 6.590 5.036 ( -2.819 -10.603 0.000) 10.971 5.421 ( 2.102 2.222 0.000) 3.059 5.656 ( 6.201 -0.384 0.000) 6.213 9.577 ( 3.007 6.880 0.000) 7.509 9.654 ( 3.544 9.792 0.000) 10.414 9.810 ( 0.086 0.897 0.000) 0.901 9.847 ( -0.833 2.558 0.000) 2.690 10.783 ( 3.958 1.651 0.000) 4.289 10.965 ( 5.842 2.809 0.000) 6.482 21.342 ( 0.421 7.320 0.000) 7.332 21.402 ( 2.108 6.586 0.000) 6.915 22.284 ( 0.443 -1.797 0.000) 1.851 22.634 ( 4.343 -0.887 0.000) 4.433 107.013 ( -0.909 -1.450 0.000) 1.711 107.030 ( -1.698 -2.401 0.000) 2.941 ======================= Grid point 55 (25/90) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 4.016 1.644 0.000) 4.339 1.403 ( 2.347 -0.897 0.000) 2.513 2.826 ( -1.006 20.285 0.000) 20.310 2.831 ( -1.275 19.090 0.000) 19.133 3.759 ( 5.301 2.538 0.000) 5.878 4.011 ( 4.402 0.510 0.000) 4.431 4.145 ( 1.177 10.860 0.000) 10.924 4.244 ( -2.027 18.077 0.000) 18.190 4.566 ( -1.076 -4.281 0.000) 4.414 4.851 ( -4.731 -10.973 0.000) 11.950 5.498 ( 4.645 -0.878 0.000) 4.728 5.744 ( 7.184 -5.090 0.000) 8.805 9.662 ( 1.675 2.475 0.000) 2.988 9.764 ( 1.205 3.466 0.000) 3.669 9.848 ( -0.920 8.047 0.000) 8.099 9.876 ( -2.456 8.578 0.000) 8.923 10.855 ( 4.705 -2.123 0.000) 5.162 11.057 ( 5.545 -3.400 0.000) 6.505 21.414 ( -2.424 10.359 0.000) 10.639 21.491 ( -0.038 7.587 0.000) 7.587 22.271 ( 1.412 -3.779 0.000) 4.035 22.677 ( 5.435 -6.862 0.000) 8.754 106.987 ( -0.773 -1.121 0.000) 1.362 106.989 ( -0.837 -1.250 0.000) 1.504 ======================= Grid point 56 (26/90) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 3.013 0.756 0.000) 3.107 1.408 ( 1.055 -2.903 0.000) 3.089 2.943 ( -6.630 17.438 0.000) 18.656 2.947 ( -7.560 19.084 0.000) 20.527 3.839 ( 1.672 1.335 0.000) 2.140 4.051 ( 2.817 -3.607 0.000) 4.577 4.244 ( -1.705 9.273 0.000) 9.428 4.338 ( -8.221 18.091 0.000) 19.871 4.559 ( 4.993 -3.027 0.000) 5.839 4.681 ( -3.388 -8.779 0.000) 9.410 5.546 ( 4.048 -4.565 0.000) 6.101 5.795 ( 6.343 -8.277 0.000) 10.427 9.693 ( 1.298 -0.848 0.000) 1.550 9.788 ( 0.358 0.094 0.000) 0.370 9.904 ( -4.732 11.786 0.000) 12.700 9.913 ( -5.110 11.045 0.000) 12.169 10.898 ( 4.240 -5.001 0.000) 6.556 11.094 ( 5.133 -7.291 0.000) 8.916 21.457 ( -5.449 11.784 0.000) 12.983 21.543 ( -2.811 7.668 0.000) 8.167 22.261 ( 2.537 -5.012 0.000) 5.618 22.691 ( 6.321 -10.425 0.000) 12.192 106.968 ( -0.298 -0.483 0.000) 0.568 106.974 ( -0.028 -0.688 0.000) 0.689 ======================= Grid point 70 (27/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 1.825 3.161 0.000) 3.650 1.377 ( 0.521 0.903 0.000) 1.042 2.947 ( 8.481 14.690 0.000) 16.962 2.948 ( 9.181 15.903 0.000) 18.363 3.712 ( 2.552 4.420 0.000) 5.104 3.957 ( 1.305 2.260 0.000) 2.610 4.210 ( 4.723 8.181 0.000) 9.447 4.340 ( 6.718 11.635 0.000) 13.435 4.584 ( -1.002 -1.736 0.000) 2.005 4.824 ( -5.826 -10.090 0.000) 11.651 5.460 ( 0.730 1.264 0.000) 1.460 5.637 ( -0.774 -1.340 0.000) 1.548 9.658 ( 0.971 1.681 0.000) 1.941 9.766 ( 0.951 1.647 0.000) 1.902 9.907 ( 4.844 8.390 0.000) 9.688 9.949 ( 4.096 7.094 0.000) 8.191 10.799 ( 0.016 0.028 0.000) 0.032 10.985 ( -0.329 -0.569 0.000) 0.657 21.495 ( 4.538 7.860 0.000) 9.076 21.533 ( 3.751 6.498 0.000) 7.503 22.238 ( -1.555 -2.694 0.000) 3.110 22.586 ( -2.125 -3.680 0.000) 4.249 106.987 ( -0.659 -1.141 0.000) 1.317 106.991 ( -0.890 -1.541 0.000) 1.779 ======================= Grid point 71 (28/90) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 2.801 2.991 0.000) 4.098 1.375 ( -0.022 -1.836 0.000) 1.836 3.175 ( 0.229 15.761 0.000) 15.762 3.194 ( 0.866 15.942 0.000) 15.966 3.788 ( 3.369 0.587 0.000) 3.420 3.969 ( 1.420 -3.899 0.000) 4.149 4.337 ( 1.530 7.702 0.000) 7.853 4.466 ( 2.559 -1.271 0.000) 2.858 4.598 ( -5.923 6.778 0.000) 9.001 4.685 ( -0.416 0.419 0.000) 0.590 5.466 ( 0.551 -2.078 0.000) 2.150 5.613 ( 3.654 -7.985 0.000) 8.781 9.671 ( 0.418 -0.515 0.000) 0.663 9.782 ( 0.368 0.282 0.000) 0.464 10.058 ( 0.756 10.864 0.000) 10.891 10.083 ( -0.028 11.123 0.000) 11.123 10.792 ( 1.798 -3.942 0.000) 4.333 10.954 ( 1.543 -6.787 0.000) 6.960 21.634 ( -0.061 11.523 0.000) 11.523 21.646 ( 0.729 7.929 0.000) 7.963 22.186 ( -0.045 -4.599 0.000) 4.599 22.506 ( 1.466 -10.220 0.000) 10.324 106.968 ( -0.438 -0.699 0.000) 0.825 106.969 ( -0.298 -0.753 0.000) 0.810 ======================= Grid point 72 (29/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -0.469 0.812 0.000) 0.938 1.357 ( 1.221 -2.115 0.000) 2.442 3.255 ( -7.770 13.458 0.000) 15.540 3.282 ( -7.923 13.723 0.000) 15.845 3.826 ( 1.214 -2.103 0.000) 2.428 3.954 ( 3.155 -5.465 0.000) 6.311 4.406 ( -2.943 5.097 0.000) 5.886 4.478 ( 1.138 -1.971 0.000) 2.276 4.526 ( 1.976 -3.422 0.000) 3.951 4.727 ( -8.609 14.911 0.000) 17.217 5.455 ( 2.235 -3.871 0.000) 4.470 5.606 ( 5.941 -10.291 0.000) 11.883 9.671 ( 0.577 -0.999 0.000) 1.153 9.787 ( 0.045 -0.077 0.000) 0.089 10.123 ( -5.603 9.705 0.000) 11.206 10.141 ( -6.159 10.667 0.000) 12.317 10.788 ( 3.114 -5.393 0.000) 6.227 10.928 ( 5.077 -8.794 0.000) 10.154 21.695 ( -4.203 7.281 0.000) 8.407 21.695 ( -6.563 11.367 0.000) 13.126 22.160 ( 2.608 -4.516 0.000) 5.215 22.463 ( 6.949 -12.036 0.000) 13.898 106.961 ( 0.112 -0.194 0.000) 0.224 106.963 ( 0.221 -0.384 0.000) 0.443 ======================= Grid point 88 (30/90) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 1.592 2.758 0.000) 3.184 1.334 ( -1.291 -2.237 0.000) 2.583 3.420 ( 4.315 7.474 0.000) 8.631 3.421 ( 3.853 6.674 0.000) 7.706 3.792 ( 0.061 0.106 0.000) 0.123 3.882 ( -2.184 -3.782 0.000) 4.367 4.433 ( 1.138 1.971 0.000) 2.275 4.437 ( -0.291 -0.503 0.000) 0.581 4.531 ( -1.786 -3.094 0.000) 3.572 4.910 ( 5.552 9.617 0.000) 11.105 5.429 ( -0.976 -1.691 0.000) 1.952 5.457 ( -3.407 -5.901 0.000) 6.813 9.661 ( -0.195 -0.338 0.000) 0.391 9.786 ( 0.053 0.093 0.000) 0.107 10.237 ( 3.651 6.323 0.000) 7.302 10.262 ( 3.072 5.321 0.000) 6.144 10.730 ( -0.692 -1.198 0.000) 1.384 10.813 ( -3.694 -6.398 0.000) 7.387 21.787 ( 3.286 5.692 0.000) 6.573 21.824 ( 3.185 5.517 0.000) 6.371 22.124 ( 0.057 0.099 0.000) 0.114 22.297 ( -5.615 -9.725 0.000) 11.229 106.959 ( -0.154 -0.266 0.000) 0.307 106.960 ( -0.127 -0.220 0.000) 0.254 ======================= Grid point 271 (31/90) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( -0.000 0.000 11.973) 11.973 0.241 ( -0.000 0.000 11.973) 11.973 0.677 ( 0.000 0.000 33.632) 33.632 0.759 ( -0.000 0.000 -4.105) 4.105 0.759 ( 0.000 0.000 -4.105) 4.105 2.158 ( 0.000 -0.000 -12.189) 12.189 3.169 ( -0.000 0.000 0.535) 0.535 3.169 ( -0.000 0.000 0.535) 0.535 3.216 ( 0.000 0.000 -0.539) 0.539 3.216 ( 0.000 0.000 -0.539) 0.539 6.822 ( 0.000 0.000 2.139) 2.139 6.977 ( 0.000 0.000 -1.502) 1.502 8.687 ( -0.000 0.000 0.096) 0.096 8.687 ( 0.000 0.000 0.096) 0.096 8.694 ( -0.000 -0.000 -0.087) 0.087 8.694 ( -0.000 0.000 -0.087) 0.087 10.588 ( 0.000 -0.000 0.574) 0.574 10.650 ( 0.000 0.000 -0.865) 0.865 20.994 ( 0.000 0.000 2.200) 2.200 20.994 ( 0.000 -0.000 2.200) 2.200 21.129 ( 0.000 0.000 -0.958) 0.958 21.129 ( 0.000 0.000 -0.958) 0.958 107.646 ( -0.000 0.000 0.276) 0.276 107.646 ( 0.000 0.000 0.274) 0.274 ======================= Grid point 272 (32/90) ======================= q-point: ( 0.06 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 14.448 8.342 6.355) 17.853 0.566 ( 4.015 2.318 22.832) 23.298 0.855 ( 7.887 4.553 -3.686) 9.825 0.976 ( 31.602 18.246 10.921) 38.090 1.120 ( 25.974 14.996 -3.440) 30.189 2.087 ( -5.713 -3.298 -10.882) 12.725 3.175 ( 0.601 0.347 0.673) 0.967 3.234 ( 1.459 0.842 -0.680) 1.817 3.352 ( 15.190 8.770 1.526) 17.606 3.813 ( 30.365 17.531 -25.291) 43.233 6.208 ( -29.563 -17.068 31.752) 46.621 6.699 ( -9.755 -5.632 0.125) 11.265 8.713 ( 2.679 1.547 0.332) 3.111 8.742 ( 3.670 2.119 -0.305) 4.249 8.916 ( 17.821 10.289 1.131) 20.609 9.416 ( 27.764 16.029 -26.431) 41.550 10.466 ( -9.907 -5.720 6.589) 13.202 10.502 ( -7.004 -4.044 0.479) 8.101 21.004 ( 0.881 0.509 2.088) 2.322 21.131 ( 0.126 0.073 -0.874) 0.886 21.265 ( 11.251 6.496 -0.025) 12.992 21.633 ( 27.157 15.679 -27.353) 41.612 107.403 ( -10.582 -6.109 11.553) 16.816 107.599 ( -3.971 -2.293 -0.200) 4.590 ======================= Grid point 273 (33/90) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 4.910 2.835 20.184) 20.965 0.809 ( 15.980 9.226 3.576) 18.795 1.086 ( 11.790 6.807 -2.934) 13.926 1.674 ( 15.408 8.896 -9.121) 19.994 1.771 ( 33.338 19.247 1.789) 38.536 1.991 ( 5.965 3.444 -1.060) 6.969 3.201 ( 1.751 1.011 0.896) 2.212 3.279 ( 2.465 1.423 -0.908) 2.987 3.798 ( 22.572 13.032 3.029) 26.240 4.387 ( 21.571 12.454 -19.038) 31.350 5.763 ( -13.212 -7.628 22.112) 26.864 6.429 ( -13.276 -7.665 -2.723) 15.570 8.807 ( 5.448 3.145 0.529) 6.312 8.852 ( 5.822 3.361 -0.463) 6.739 9.411 ( 23.877 13.785 1.787) 27.628 9.828 ( 11.105 6.411 -12.404) 17.840 10.295 ( -7.386 -4.264 1.945) 8.748 10.319 ( -5.375 -3.103 1.547) 6.397 21.034 ( 1.706 0.985 1.727) 2.619 21.134 ( 0.070 0.040 -0.603) 0.609 21.594 ( 16.580 9.573 1.046) 19.174 22.014 ( 9.992 5.769 -14.481) 18.516 107.248 ( -4.368 -2.522 6.734) 8.414 107.481 ( -6.037 -3.486 -0.941) 7.034 ======================= Grid point 274 (34/90) ======================= q-point: ( 0.19 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 9.433 5.446 10.626) 15.217 1.170 ( 15.635 9.027 2.365) 18.208 1.369 ( 12.764 7.370 -2.247) 14.909 1.602 ( -9.209 -5.317 -9.891) 14.523 2.489 ( 26.580 15.346 2.293) 30.778 2.523 ( 30.974 17.883 0.730) 35.773 3.255 ( 2.989 1.726 1.016) 3.598 3.343 ( 3.123 1.803 -1.025) 3.749 4.323 ( 22.638 13.070 3.396) 26.360 4.817 ( 15.891 9.174 -12.675) 22.301 5.531 ( -7.359 -4.249 14.495) 16.802 6.117 ( -13.940 -8.048 -3.991) 16.583 8.952 ( 7.079 4.087 0.556) 8.193 8.997 ( 6.821 3.938 -0.463) 7.890 9.889 ( 9.935 5.736 -0.079) 11.472 9.972 ( 4.740 2.737 -1.834) 5.772 10.139 ( 0.495 0.286 2.469) 2.535 10.350 ( 6.563 3.789 -2.727) 8.055 21.080 ( 2.318 1.338 1.090) 2.890 21.133 ( -0.162 -0.094 -0.138) 0.233 21.975 ( 16.195 9.350 0.553) 18.709 22.185 ( 6.113 3.529 -5.439) 8.911 107.169 ( -2.888 -1.667 3.241) 4.650 107.339 ( -6.185 -3.571 -1.181) 7.239 ======================= Grid point 275 (35/90) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 10.367 5.985 3.575) 12.493 1.404 ( -7.408 -4.277 -5.169) 9.994 1.512 ( 14.272 8.240 1.632) 16.561 1.653 ( 12.081 6.975 -1.653) 14.048 3.048 ( 22.358 12.909 2.293) 25.919 3.175 ( 25.925 14.968 -0.909) 29.950 3.333 ( 3.755 2.168 0.986) 4.446 3.417 ( 3.332 1.924 -0.971) 3.969 4.777 ( 15.211 8.782 2.882) 17.799 5.054 ( 4.948 2.857 -4.109) 7.037 5.481 ( 4.060 2.344 4.792) 6.704 5.811 ( -12.242 -7.068 -3.334) 14.524 9.118 ( 7.305 4.218 0.451) 8.447 9.154 ( 6.798 3.925 -0.362) 7.857 9.883 ( -3.224 -1.862 0.509) 3.758 9.920 ( -4.013 -2.317 -0.244) 4.640 10.484 ( 17.713 10.227 0.330) 20.456 10.551 ( 10.562 6.098 -1.084) 12.244 21.126 ( -0.372 -0.215 0.455) 0.626 21.136 ( 2.507 1.447 0.239) 2.904 22.259 ( 6.542 3.777 0.319) 7.561 22.365 ( 11.872 6.854 -2.014) 13.855 107.110 ( -2.401 -1.386 1.402) 3.107 107.208 ( -5.267 -3.041 -0.965) 6.157 ======================= Grid point 276 (36/90) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 3.115 1.799 0.421) 3.622 1.315 ( 2.711 1.565 -1.648) 3.537 1.811 ( 11.862 6.849 1.128) 13.744 1.909 ( 10.289 5.940 -1.162) 11.937 3.419 ( 3.626 2.093 0.872) 4.277 3.491 ( 3.079 1.777 -0.803) 3.644 3.496 ( 17.052 9.845 2.392) 19.834 3.687 ( 18.951 10.941 -2.137) 21.986 4.872 ( -3.594 -2.075 4.044) 5.795 5.220 ( 6.255 3.611 -4.830) 8.689 5.518 ( -3.367 -1.944 3.006) 4.914 5.720 ( 7.068 4.081 -2.150) 8.439 9.274 ( 6.213 3.587 0.340) 7.182 9.301 ( 6.033 3.483 -0.288) 6.973 9.810 ( -2.580 -1.490 0.531) 3.026 9.856 ( -1.923 -1.111 -0.517) 2.280 10.757 ( 9.318 5.380 1.201) 10.826 10.871 ( 13.993 8.079 -1.339) 16.213 21.115 ( -0.521 -0.301 1.085) 1.241 21.192 ( 2.325 1.342 -0.709) 2.777 22.361 ( 3.545 2.047 2.785) 4.951 22.633 ( 10.568 6.101 -3.491) 12.692 107.060 ( -1.986 -1.146 0.414) 2.330 107.103 ( -3.938 -2.274 -0.602) 4.587 ======================= Grid point 277 (37/90) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 2.008 1.159 2.018) 3.074 1.443 ( 5.069 2.927 -2.372) 6.316 2.043 ( 8.388 4.843 0.837) 9.722 2.115 ( 7.669 4.428 -0.838) 8.895 3.491 ( 2.575 1.486 0.821) 3.084 3.555 ( 2.496 1.441 -0.672) 2.959 3.824 ( 11.844 6.838 2.065) 13.831 4.027 ( 10.793 6.231 -2.736) 12.759 4.781 ( -3.254 -1.879 3.781) 5.330 5.141 ( -8.506 -4.911 -6.022) 11.521 5.611 ( 7.639 4.410 5.235) 10.257 5.897 ( 7.093 4.095 -2.629) 8.601 9.395 ( 4.370 2.523 0.321) 5.056 9.423 ( 4.538 2.620 -0.326) 5.250 9.771 ( -0.918 -0.530 0.447) 1.150 9.824 ( -1.002 -0.579 -0.767) 1.388 10.947 ( 7.256 4.189 2.208) 8.665 11.134 ( 9.089 5.247 -2.088) 10.700 21.104 ( -0.446 -0.258 1.601) 1.682 21.239 ( 1.729 0.998 -1.543) 2.523 22.429 ( 2.461 1.421 4.448) 5.278 22.833 ( 7.056 4.074 -4.960) 9.538 107.020 ( -1.504 -0.868 -0.078) 1.738 107.029 ( -2.489 -1.437 -0.294) 2.889 ======================= Grid point 278 (38/90) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 3.517 2.031 2.145) 4.593 1.516 ( 1.368 0.790 -2.280) 2.774 2.187 ( 4.248 2.453 0.765) 4.965 2.252 ( 4.212 2.432 -0.728) 4.918 3.534 ( 1.211 0.699 0.896) 1.661 3.601 ( 1.464 0.845 -0.672) 1.819 4.039 ( 7.131 4.117 1.101) 8.308 4.180 ( 2.932 1.693 -2.177) 4.025 4.745 ( 0.103 0.059 2.268) 2.271 4.961 ( -6.615 -3.819 -3.280) 8.312 5.752 ( 4.304 2.485 4.114) 6.451 6.024 ( 3.863 2.230 -2.637) 5.182 9.471 ( 2.271 1.311 0.337) 2.644 9.502 ( 2.391 1.380 -0.395) 2.789 9.763 ( -0.014 -0.008 0.287) 0.287 9.807 ( -0.527 -0.304 -0.744) 0.961 11.078 ( 4.070 2.350 2.469) 5.309 11.286 ( 4.360 2.517 -2.351) 5.557 21.096 ( -0.246 -0.142 1.928) 1.949 21.269 ( 0.909 0.525 -2.106) 2.353 22.472 ( 1.292 0.746 5.326) 5.532 22.953 ( 3.486 2.013 -5.877) 7.123 106.985 ( -1.220 -0.704 -0.070) 1.410 106.996 ( -0.779 -0.450 -0.318) 0.954 ======================= Grid point 279 (39/90) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 0.000 0.000 1.636) 1.636 1.524 ( 0.000 0.000 -1.815) 1.815 2.235 ( 0.000 0.000 0.776) 0.776 2.300 ( 0.000 0.000 -0.722) 0.722 3.547 ( 0.000 0.000 0.955) 0.955 3.618 ( 0.000 0.000 -0.699) 0.699 4.135 ( -0.000 -0.000 0.103) 0.103 4.194 ( 0.000 0.000 -1.202) 1.202 4.760 ( 0.000 0.000 1.050) 1.050 4.872 ( 0.000 0.000 -1.897) 1.897 5.801 ( 0.000 0.000 3.870) 3.870 6.068 ( 0.000 0.000 -2.635) 2.635 9.497 ( 0.000 0.000 0.342) 0.342 9.529 ( 0.000 0.000 -0.421) 0.421 9.764 ( 0.000 0.000 0.185) 0.185 9.801 ( 0.000 0.000 -0.669) 0.669 11.125 ( 0.000 0.000 2.479) 2.479 11.335 ( 0.000 0.000 -2.393) 2.393 21.093 ( 0.000 0.000 2.038) 2.038 21.280 ( 0.000 0.000 -2.303) 2.303 22.487 ( 0.000 0.000 5.597) 5.597 22.993 ( 0.000 0.000 -6.183) 6.183 106.972 ( 0.000 0.000 -0.006) 0.006 106.987 ( 0.000 0.000 -0.371) 0.371 ======================= Grid point 289 (40/90) ======================= q-point: ( 0.06 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 1.720 2.979 22.058) 22.325 0.731 ( 9.935 17.207 3.944) 20.257 1.040 ( 7.315 12.671 -2.825) 14.901 1.539 ( 19.823 34.335 4.137) 39.862 1.551 ( 13.837 23.967 -6.235) 28.368 1.983 ( -2.560 -4.434 -5.964) 7.860 3.215 ( 1.750 3.031 0.699) 3.569 3.267 ( 1.889 3.272 -0.464) 3.807 3.662 ( 12.051 20.873 2.344) 24.215 4.235 ( 12.655 21.919 -21.188) 33.007 5.849 ( -9.096 -15.755 24.846) 30.794 6.507 ( -7.412 -12.837 -2.066) 14.967 8.796 ( 3.144 5.445 0.158) 6.289 8.804 ( 3.107 5.382 -0.094) 6.215 9.265 ( 13.325 23.080 1.839) 26.714 9.749 ( 8.131 14.083 -16.419) 23.109 10.336 ( -3.202 -5.545 4.552) 7.856 10.362 ( -5.378 -9.315 0.529) 10.769 21.026 ( 0.966 1.674 1.845) 2.672 21.134 ( 0.171 0.296 -0.670) 0.752 21.494 ( 9.007 15.601 0.891) 18.037 21.945 ( 7.183 12.441 -18.067) 23.082 107.277 ( -3.062 -5.304 8.094) 10.150 107.517 ( -3.291 -5.700 -0.776) 6.627 ======================= Grid point 290 (41/90) ======================= q-point: ( 0.12 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 6.613 5.623 13.706) 16.224 1.084 ( 10.900 17.048 2.397) 20.376 1.314 ( 8.295 15.124 -2.185) 17.387 1.666 ( -5.728 -7.218 -11.452) 14.699 2.236 ( 25.053 26.299 1.491) 36.353 2.257 ( 20.745 20.978 2.624) 29.620 3.282 ( 0.509 6.776 0.869) 6.850 3.352 ( 2.261 5.749 -0.711) 6.218 4.122 ( 17.684 18.792 3.014) 25.980 4.644 ( 14.807 12.849 -14.574) 24.429 5.594 ( -7.145 -8.741 16.846) 20.280 6.225 ( -10.464 -12.467 -3.745) 16.702 8.918 ( 4.057 7.652 0.347) 8.668 8.944 ( 5.688 6.158 -0.237) 8.386 9.749 ( 16.661 18.865 0.856) 25.184 9.931 ( 3.151 2.796 -4.126) 5.897 10.175 ( -5.695 -6.558 1.370) 8.793 10.304 ( 2.556 2.303 -1.541) 3.770 21.068 ( 1.513 2.430 1.362) 3.170 21.141 ( -0.029 0.785 -0.336) 0.854 21.835 ( 12.822 14.067 0.917) 19.056 22.127 ( 5.133 5.213 -7.996) 10.838 107.194 ( -2.419 -2.797 4.230) 5.618 107.389 ( -4.761 -5.491 -1.163) 7.360 ======================= Grid point 291 (42/90) ======================= q-point: ( 0.19 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 9.714 6.393 5.730) 12.964 1.380 ( 3.809 2.148 -2.628) 5.102 1.520 ( -0.228 7.399 -2.508) 7.815 1.610 ( 7.454 15.607 -1.696) 17.379 2.810 ( 21.453 16.752 2.223) 27.309 2.900 ( 24.916 19.688 -0.306) 31.757 3.366 ( 0.069 9.130 0.988) 9.183 3.448 ( 0.771 8.352 -0.908) 8.437 4.593 ( 17.488 13.745 2.763) 22.414 4.954 ( 9.956 3.906 -8.161) 13.453 5.452 ( -0.961 -2.844 9.670) 10.126 5.921 ( -11.003 -11.427 -3.900) 16.335 9.077 ( 5.031 8.239 0.418) 9.663 9.107 ( 5.536 7.209 -0.264) 9.093 9.913 ( -2.139 -1.291 0.248) 2.511 9.957 ( -3.632 -3.847 -0.552) 5.319 10.297 ( 16.524 13.152 1.399) 21.165 10.451 ( 8.044 6.149 -2.083) 10.337 21.124 ( 1.758 3.068 0.639) 3.593 21.146 ( -0.714 1.558 0.131) 1.719 22.170 ( 10.748 9.469 -0.150) 14.325 22.255 ( 6.644 3.782 -2.392) 8.010 107.132 ( -2.130 -2.063 2.004) 3.579 107.257 ( -4.750 -4.547 -1.083) 6.664 ======================= Grid point 292 (43/90) ======================= q-point: ( 0.25 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 8.836 4.575 0.933) 9.993 1.288 ( -1.521 -6.018 -2.598) 6.729 1.781 ( 6.853 17.786 1.208) 19.099 1.884 ( 6.055 15.665 -1.184) 16.836 3.291 ( 18.218 11.370 2.370) 21.605 3.448 ( 11.883 11.492 -0.478) 16.538 3.470 ( 8.432 12.235 -0.187) 14.861 3.542 ( -0.083 10.209 -0.931) 10.252 4.875 ( 1.960 0.043 3.170) 3.727 5.099 ( 10.222 2.839 -1.911) 10.779 5.518 ( 3.596 -0.067 0.861) 3.698 5.668 ( -3.373 -5.901 -2.145) 7.127 9.241 ( 4.577 7.978 0.385) 9.205 9.268 ( 4.609 7.655 -0.238) 8.938 9.843 ( -3.187 -1.983 0.397) 3.775 9.874 ( -2.031 -2.220 -0.290) 3.023 10.647 ( 9.636 5.999 0.382) 11.357 10.703 ( 14.797 8.964 -0.751) 17.317 21.147 ( -1.494 2.423 0.662) 2.922 21.185 ( 1.532 3.544 -0.245) 3.868 22.314 ( 3.856 1.891 1.624) 4.591 22.497 ( 11.693 5.913 -2.532) 13.346 107.079 ( -1.888 -1.671 0.769) 2.636 107.143 ( -3.953 -3.373 -0.752) 5.251 ======================= Grid point 293 (44/90) ======================= q-point: ( 0.31 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 1.881 -2.153 1.305) 3.143 1.357 ( 7.427 2.007 -2.009) 7.951 2.046 ( 4.171 16.259 0.847) 16.806 2.117 ( 3.668 14.552 -0.814) 15.029 3.535 ( -0.362 8.822 1.171) 8.907 3.611 ( -0.483 10.308 -0.424) 10.328 3.683 ( 11.855 9.079 1.651) 15.023 3.874 ( 14.792 7.705 -2.544) 16.872 4.802 ( -3.196 -4.717 4.037) 6.982 5.194 ( -3.466 -6.136 -7.074) 9.985 5.510 ( 6.509 1.347 5.658) 8.729 5.782 ( 9.448 1.837 -2.474) 9.938 9.382 ( 3.068 7.262 0.366) 7.892 9.410 ( 3.090 7.520 -0.281) 8.135 9.788 ( -1.755 -0.739 0.375) 1.941 9.832 ( -1.025 -1.334 -0.629) 1.796 10.847 ( 8.528 3.566 1.808) 9.419 11.003 ( 11.700 5.051 -1.760) 12.865 21.144 ( -2.113 3.289 1.158) 4.077 21.242 ( 0.830 3.766 -1.136) 4.020 22.386 ( 3.372 0.303 3.669) 4.992 22.720 ( 9.518 2.510 -4.111) 10.668 107.035 ( -1.514 -1.297 0.116) 1.996 107.058 ( -2.843 -2.229 -0.406) 3.636 ======================= Grid point 294 (45/90) ======================= q-point: ( 0.38 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 4.605 -0.135 2.339) 5.167 1.468 ( 4.238 -0.287 -2.464) 4.910 2.234 ( 0.300 14.063 0.659) 14.081 2.290 ( 0.628 12.853 -0.627) 12.883 3.595 ( -2.368 8.427 1.174) 8.831 3.679 ( -3.191 10.865 -0.776) 11.350 3.940 ( 9.405 5.101 1.465) 10.799 4.112 ( 7.319 2.413 -2.560) 8.121 4.728 ( -0.270 -3.393 3.044) 4.567 5.013 ( -6.350 -7.872 -4.346) 11.008 5.667 ( 7.497 1.041 4.304) 8.707 5.938 ( 7.302 -0.044 -2.610) 7.754 9.485 ( 0.961 6.643 0.350) 6.721 9.516 ( 0.948 6.811 -0.360) 6.886 9.764 ( -0.603 -0.305 0.295) 0.738 9.809 ( -0.411 -0.881 -0.743) 1.224 11.002 ( 6.621 1.243 2.346) 7.133 11.199 ( 7.710 1.219 -2.209) 8.112 21.140 ( -2.484 4.002 1.519) 4.949 21.285 ( -0.180 3.717 -1.843) 4.153 22.435 ( 2.769 -0.892 4.863) 5.666 22.869 ( 6.854 -0.639 -5.250) 8.657 107.000 ( -1.507 -1.123 -0.117) 1.883 107.005 ( -1.133 -0.988 -0.221) 1.520 ======================= Grid point 295 (46/90) ======================= q-point: ( 0.44 0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 3.585 -0.595 1.829) 4.068 1.500 ( 1.468 -2.100 -1.942) 3.215 2.330 ( -3.902 11.618 0.644) 12.272 2.384 ( -3.257 10.629 -0.610) 11.134 3.623 ( -3.686 7.735 1.290) 8.665 3.715 ( -4.884 10.366 -0.859) 11.491 4.100 ( 4.867 2.240 0.349) 5.369 4.181 ( 0.987 -1.356 -1.505) 2.253 4.726 ( 2.514 -1.968 1.343) 3.463 4.864 ( -2.395 -5.873 -2.185) 6.709 5.760 ( 3.735 -1.650 3.776) 5.562 6.023 ( 3.909 -2.328 -2.619) 5.250 9.542 ( -1.675 5.951 0.304) 6.190 9.573 ( -1.606 5.727 -0.401) 5.961 9.756 ( 0.228 -0.783 0.258) 0.856 9.799 ( -0.027 -0.469 -0.732) 0.870 11.089 ( 3.394 -1.263 2.417) 4.354 11.293 ( 3.759 -1.832 -2.317) 4.780 21.138 ( -2.616 4.424 1.702) 5.414 21.308 ( -1.279 3.392 -2.230) 4.257 22.461 ( 1.855 -1.861 5.399) 6.004 22.942 ( 3.955 -3.159 -5.821) 7.714 106.974 ( -0.542 -0.410 -0.007) 0.679 106.987 ( -0.259 -0.431 -0.310) 0.591 ======================= Grid point 306 (47/90) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 5.280 9.145 6.573) 12.438 1.361 ( 1.688 2.923 -3.464) 4.837 1.570 ( 3.576 6.194 -2.382) 7.538 1.636 ( 9.679 16.765 -1.518) 19.418 2.699 ( 13.274 22.991 2.206) 26.639 2.772 ( 15.598 27.017 -0.053) 31.196 3.437 ( 4.727 8.187 0.705) 9.480 3.487 ( 4.399 7.619 -0.395) 8.807 4.505 ( 11.190 19.382 2.322) 22.501 4.868 ( 5.135 8.894 -9.211) 13.796 5.448 ( -2.877 -4.984 11.112) 12.514 5.958 ( -8.210 -14.220 -4.029) 16.906 9.089 ( 4.949 8.571 0.086) 9.898 9.089 ( 5.217 9.035 0.135) 10.434 9.929 ( -1.142 -1.978 -0.136) 2.288 9.965 ( -1.683 -2.915 -0.910) 3.486 10.216 ( 9.348 16.191 2.167) 18.821 10.410 ( 4.437 7.685 -2.408) 9.195 21.126 ( 1.952 3.381 0.816) 3.988 21.163 ( 0.815 1.411 -0.036) 1.630 22.118 ( 8.129 14.080 -0.033) 16.258 22.217 ( 2.297 3.978 -2.910) 5.438 107.140 ( -1.523 -2.638 2.260) 3.793 107.276 ( -3.361 -5.821 -1.116) 6.813 ======================= Grid point 307 (48/90) ======================= q-point: ( 0.19 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 7.252 7.289 1.499) 10.391 1.258 ( -3.152 -7.467 -3.442) 8.806 1.863 ( 7.807 20.308 1.197) 21.790 1.956 ( 7.165 18.535 -1.036) 19.898 3.131 ( 14.688 15.586 2.268) 21.536 3.276 ( 16.923 18.130 -1.275) 24.834 3.588 ( 0.897 12.692 0.698) 12.743 3.640 ( 2.847 10.450 -0.494) 10.842 4.840 ( 6.455 9.994 1.461) 11.987 4.958 ( 5.371 -2.261 -1.250) 5.960 5.449 ( 4.161 2.637 2.458) 5.506 5.684 ( -7.790 -12.073 -2.952) 14.669 9.257 ( 4.352 9.537 0.343) 10.489 9.275 ( 5.186 9.597 -0.027) 10.909 9.873 ( -2.798 -2.784 0.084) 3.948 9.882 ( -1.786 -2.817 -0.123) 3.338 10.560 ( 10.652 12.106 -0.047) 16.125 10.580 ( 7.819 7.347 -0.419) 10.738 21.193 ( 0.043 3.201 0.247) 3.211 21.198 ( 1.842 4.263 0.104) 4.645 22.282 ( 2.142 2.398 0.545) 3.261 22.379 ( 9.074 7.990 -1.577) 12.193 107.090 ( -1.567 -2.136 1.015) 2.837 107.167 ( -3.303 -4.412 -0.832) 5.574 ======================= Grid point 308 (49/90) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 642 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 0.357 -3.160 0.418) 3.207 1.252 ( 7.184 3.172 -1.519) 7.999 2.174 ( 4.273 21.294 0.826) 21.735 2.236 ( 3.578 19.291 -0.636) 19.630 3.489 ( 12.576 8.721 2.512) 15.509 3.680 ( 11.181 11.021 -1.243) 15.749 3.730 ( 2.551 14.168 -0.181) 14.397 3.782 ( 0.012 13.451 -0.872) 13.479 4.807 ( -3.769 -5.566 3.578) 7.615 5.125 ( 5.786 -2.395 -4.296) 7.593 5.456 ( -1.595 -3.124 2.501) 4.308 5.632 ( 8.751 0.454 -1.950) 8.977 9.416 ( 3.198 9.355 0.506) 9.899 9.447 ( 3.448 10.184 -0.203) 10.754 9.813 ( -1.853 -0.937 0.101) 2.079 9.837 ( -1.315 -1.338 -0.438) 1.926 10.745 ( 7.181 3.948 1.284) 8.295 10.858 ( 10.981 6.377 -1.328) 12.768 21.221 ( -1.384 5.055 0.500) 5.265 21.273 ( 1.200 5.291 -0.719) 5.473 22.333 ( 2.538 0.097 2.758) 3.750 22.583 ( 8.601 2.739 -3.037) 9.524 107.046 ( -1.403 -1.700 0.312) 2.226 107.080 ( -2.682 -3.009 -0.486) 4.060 ======================= Grid point 309 (50/90) ======================= q-point: ( 0.31 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 3.830 -0.729 2.251) 4.502 1.382 ( 5.379 0.532 -2.421) 5.922 2.417 ( -0.226 20.654 0.485) 20.661 2.453 ( -0.241 18.834 -0.356) 18.838 3.702 ( 3.445 6.580 2.487) 7.833 3.869 ( 3.073 12.905 0.632) 13.280 3.888 ( -2.558 14.315 -1.081) 14.582 3.989 ( 9.960 4.489 -2.470) 11.201 4.698 ( -1.779 -5.602 3.453) 6.817 5.024 ( -5.241 -10.160 -4.971) 12.466 5.536 ( 7.826 0.595 4.091) 8.851 5.786 ( 8.987 -1.522 -2.424) 9.432 9.546 ( 1.597 8.783 0.555) 8.945 9.587 ( 1.165 10.086 -0.373) 10.160 9.786 ( -1.658 0.937 -0.027) 1.905 9.809 ( -0.788 -0.727 -0.549) 1.205 10.891 ( 7.034 0.760 2.062) 7.370 11.063 ( 8.820 0.924 -1.928) 9.076 21.244 ( -2.794 6.835 0.675) 7.415 21.339 ( -0.118 5.947 -1.489) 6.132 22.371 ( 2.820 -1.817 4.146) 5.333 22.725 ( 7.669 -2.025 -4.152) 8.953 107.010 ( -1.059 -1.255 -0.023) 1.643 107.018 ( -1.800 -1.786 -0.202) 2.543 ======================= Grid point 310 (51/90) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 642 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 4.790 0.003 2.152) 5.252 1.442 ( 2.641 -2.153 -2.125) 4.016 2.567 ( -5.100 18.921 0.354) 19.600 2.594 ( -4.225 17.356 -0.281) 17.865 3.775 ( -2.385 8.135 2.314) 8.788 3.954 ( -6.302 15.494 -1.613) 16.804 4.042 ( 4.773 6.283 0.550) 7.910 4.132 ( 3.852 0.658 -1.740) 4.277 4.651 ( 2.145 -4.301 2.001) 5.206 4.842 ( -3.946 -9.193 -2.777) 10.383 5.651 ( 6.208 -2.595 3.426) 7.550 5.895 ( 6.942 -4.278 -2.514) 8.533 9.643 ( -0.063 8.201 0.446) 8.214 9.682 ( -1.521 9.659 -0.434) 9.787 9.763 ( -2.375 0.960 0.087) 2.563 9.796 ( -0.369 -0.133 -0.692) 0.795 10.992 ( 5.544 -2.224 2.235) 6.378 11.179 ( 6.255 -3.218 -2.102) 7.342 21.260 ( -3.988 7.999 0.763) 8.970 21.383 ( -1.727 6.117 -2.034) 6.674 22.394 ( 2.809 -3.288 4.893) 6.530 22.807 ( 6.340 -5.603 -4.810) 9.732 106.981 ( -0.899 -0.813 -0.009) 1.212 106.988 ( -0.483 -0.803 -0.163) 0.951 ======================= Grid point 311 (52/90) ======================= q-point: ( 0.44 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 1.233 -2.135 1.612) 2.946 1.447 ( 1.719 -2.977 -1.631) 3.805 2.616 ( -9.597 16.623 0.351) 19.198 2.644 ( -8.682 15.038 -0.300) 17.367 3.794 ( -4.565 7.907 2.309) 9.418 3.977 ( -8.362 14.483 -1.752) 16.816 4.139 ( 0.866 -1.500 -0.454) 1.790 4.144 ( -1.517 2.628 -0.412) 3.062 4.668 ( 2.362 -4.092 0.597) 4.763 4.743 ( 3.352 -5.807 -1.367) 6.843 5.691 ( 2.995 -5.187 3.272) 6.825 5.934 ( 3.815 -6.608 -2.547) 8.044 9.697 ( -5.338 9.246 0.127) 10.677 9.717 ( -4.046 7.008 -0.317) 8.098 9.735 ( -0.264 0.457 0.416) 0.672 9.791 ( 0.138 -0.239 -0.875) 0.917 11.030 ( 2.670 -4.624 2.220) 5.782 11.216 ( 3.359 -5.817 -2.113) 7.041 21.265 ( -4.751 8.230 0.787) 9.535 21.399 ( -3.261 5.648 -2.230) 6.892 22.401 ( 2.357 -4.082 5.126) 6.964 22.833 ( 4.440 -7.689 -5.022) 10.201 106.969 ( 0.067 -0.117 0.049) 0.143 106.979 ( 0.205 -0.355 -0.189) 0.451 ======================= Grid point 324 (53/90) ======================= q-point: ( 0.19 0.19 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -1.964 -3.402 -0.126) 3.930 1.201 ( 3.887 6.732 -1.159) 7.860 2.254 ( 10.913 18.902 0.845) 21.842 2.312 ( 9.881 17.114 -0.546) 19.769 3.414 ( 7.462 12.924 2.420) 15.119 3.603 ( 8.553 14.814 -1.948) 17.216 3.839 ( 5.738 9.938 0.049) 11.475 3.839 ( 6.825 11.822 -0.044) 13.651 4.822 ( -3.813 -6.604 2.716) 8.094 5.036 ( 2.462 4.265 -1.973) 5.305 5.478 ( -4.050 -7.014 -0.075) 8.100 5.534 ( 2.861 4.955 -1.117) 5.829 9.438 ( 4.976 8.619 0.595) 9.970 9.471 ( 5.729 9.924 -0.153) 11.460 9.823 ( -1.007 -1.744 0.061) 2.014 9.846 ( -0.631 -1.093 -0.494) 1.355 10.700 ( 3.342 5.789 1.012) 6.761 10.789 ( 5.685 9.846 -1.090) 11.422 21.263 ( 2.239 3.877 0.160) 4.480 21.291 ( 2.884 4.995 -0.524) 5.791 22.311 ( 0.495 0.857 2.276) 2.482 22.517 ( 3.294 5.706 -2.456) 7.032 107.049 ( -1.141 -1.976 0.394) 2.315 107.088 ( -2.082 -3.607 -0.514) 4.196 ======================= Grid point 325 (54/90) ======================= q-point: ( 0.25 0.19 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( 1.665 0.069 2.024) 2.622 1.316 ( 3.855 2.774 -2.266) 5.262 2.590 ( 5.411 20.294 0.457) 21.008 2.615 ( 4.688 18.641 -0.164) 19.222 3.635 ( 7.364 6.224 2.592) 9.984 3.851 ( 8.042 6.408 -2.184) 10.512 4.008 ( 1.502 12.921 0.402) 13.014 4.058 ( 2.991 14.446 -0.966) 14.784 4.691 ( -3.835 -5.598 3.197) 7.501 4.992 ( -3.156 -9.537 -4.136) 10.864 5.450 ( 2.799 1.425 2.684) 4.132 5.636 ( 5.943 -0.298 -1.945) 6.260 9.586 ( 2.993 7.021 0.841) 7.679 9.649 ( 3.429 9.411 -0.555) 10.032 9.810 ( 0.003 1.072 0.020) 1.072 9.840 ( -0.740 2.438 -0.660) 2.632 10.801 ( 4.150 1.804 1.779) 4.862 10.948 ( 5.689 2.723 -1.652) 6.520 21.340 ( 0.446 6.830 -0.113) 6.846 21.389 ( 1.851 6.294 -1.203) 6.670 22.320 ( 0.877 -1.447 3.512) 3.898 22.602 ( 3.995 -0.777 -3.120) 5.128 107.014 ( -0.981 -1.506 0.090) 1.799 107.027 ( -1.618 -2.274 -0.226) 2.800 ======================= Grid point 326 (55/90) ======================= q-point: ( 0.31 0.19 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 3.860 1.461 2.323) 4.735 1.381 ( 2.501 -0.613 -2.171) 3.368 2.828 ( -1.078 20.188 0.162) 20.217 2.831 ( -1.287 19.224 0.051) 19.267 3.786 ( 5.341 2.371 2.609) 6.399 3.993 ( 4.809 0.231 -1.872) 5.165 4.149 ( 0.647 11.782 0.450) 11.808 4.225 ( -1.920 17.575 -1.644) 17.756 4.593 ( -1.463 -4.620 2.635) 5.517 4.821 ( -4.434 -9.926 -2.942) 11.262 5.525 ( 4.957 -1.712 2.559) 5.835 5.722 ( 6.989 -4.920 -2.168) 8.817 9.670 ( 1.584 2.472 0.819) 3.048 9.753 ( 1.201 3.199 -1.088) 3.587 9.849 ( -1.056 8.200 0.092) 8.268 9.871 ( -2.278 8.545 -0.457) 8.856 10.876 ( 4.770 -2.221 1.998) 5.628 11.039 ( 5.463 -3.271 -1.818) 6.622 21.407 ( -2.183 9.475 -0.479) 9.735 21.471 ( -0.241 7.366 -1.812) 7.589 22.316 ( 1.739 -3.638 4.322) 5.911 22.642 ( 4.981 -6.265 -3.453) 8.716 106.987 ( -0.778 -1.066 0.003) 1.320 106.988 ( -0.829 -1.169 -0.030) 1.434 ======================= Grid point 327 (56/90) ======================= q-point: ( 0.38 0.19 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 2.791 0.427 1.590) 3.240 1.393 ( 1.212 -2.540 -1.478) 3.179 2.945 ( -6.744 17.620 0.102) 18.866 2.948 ( -7.498 18.945 0.041) 20.375 3.864 ( 1.772 0.999 2.405) 3.150 4.036 ( 2.717 -3.288 -1.526) 4.530 4.250 ( -2.193 10.290 0.556) 10.536 4.325 ( -7.365 17.739 -1.257) 19.249 4.568 ( 3.872 -3.723 0.866) 5.441 4.666 ( -2.816 -8.213 -1.480) 8.807 5.571 ( 4.372 -5.180 2.444) 7.206 5.772 ( 6.201 -8.108 -2.289) 10.461 9.700 ( 1.197 -0.752 0.692) 1.574 9.777 ( 0.442 0.012 -1.081) 1.168 9.903 ( -4.774 11.654 -0.108) 12.595 9.910 ( -5.023 11.041 -0.271) 12.133 10.918 ( 4.303 -5.193 1.931) 7.015 11.076 ( 5.035 -7.059 -1.769) 8.849 21.446 ( -4.919 10.659 -0.755) 11.763 21.520 ( -2.854 7.519 -2.186) 8.335 22.310 ( 2.653 -4.954 4.744) 7.354 22.655 ( 5.780 -9.522 -3.555) 11.693 106.969 ( -0.295 -0.433 0.091) 0.531 106.974 ( -0.076 -0.598 -0.022) 0.603 ======================= Grid point 341 (57/90) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 1.737 3.009 2.354) 4.197 1.355 ( 0.668 1.157 -2.153) 2.534 2.949 ( 8.541 14.793 0.152) 17.082 2.950 ( 9.108 15.776 0.158) 18.217 3.737 ( 2.483 4.300 2.472) 5.547 3.937 ( 1.436 2.488 -2.027) 3.516 4.220 ( 4.940 8.557 1.013) 9.932 4.323 ( 6.619 11.464 -1.584) 13.332 4.606 ( -1.453 -2.516 2.204) 3.647 4.800 ( -5.304 -9.186 -2.335) 10.861 5.476 ( 0.460 0.797 1.574) 1.824 5.619 ( -0.723 -1.253 -1.735) 2.259 9.667 ( 0.941 1.630 0.884) 2.080 9.754 ( 0.928 1.608 -1.140) 2.179 9.909 ( 4.751 8.228 0.225) 9.504 9.943 ( 4.142 7.175 -0.635) 8.309 10.818 ( -0.004 -0.006 1.877) 1.877 10.968 ( -0.286 -0.496 -1.664) 1.759 21.480 ( 4.113 7.123 -1.158) 8.306 21.514 ( 3.567 6.178 -1.722) 7.338 22.281 ( -1.357 -2.351 4.036) 4.864 22.559 ( -1.908 -3.305 -2.677) 4.661 106.988 ( -0.649 -1.124 0.052) 1.299 106.991 ( -0.835 -1.447 -0.018) 1.671 ======================= Grid point 342 (58/90) ======================= q-point: ( 0.31 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.230 ( 2.507 2.522 1.641) 3.917 1.361 ( 0.226 -1.381 -1.429) 2.000 3.178 ( 0.270 15.783 0.290) 15.788 3.194 ( 0.776 15.927 -0.047) 15.946 3.809 ( 3.270 0.222 2.047) 3.864 3.956 ( 1.635 -3.499 -1.370) 4.098 4.353 ( 1.588 8.106 1.648) 8.423 4.462 ( 2.509 0.517 -0.503) 2.611 4.596 ( -5.547 5.632 -0.071) 7.906 4.669 ( -1.009 -0.183 -1.477) 1.798 5.477 ( 0.939 -2.822 1.126) 3.180 5.596 ( 3.423 -7.614 -1.644) 8.508 9.680 ( 0.402 -0.440 0.875) 1.059 9.770 ( 0.363 0.207 -1.217) 1.287 10.057 ( 0.673 10.808 -0.022) 10.829 10.077 ( 0.056 11.000 -0.553) 11.014 10.810 ( 1.757 -4.163 1.677) 4.820 10.940 ( 1.564 -6.484 -1.408) 6.817 21.604 ( -0.077 10.050 -2.411) 10.335 21.621 ( 0.621 7.508 -2.262) 7.866 22.236 ( 0.149 -4.141 4.534) 6.143 22.488 ( 1.321 -9.077 -1.876) 9.362 106.970 ( -0.414 -0.643 0.112) 0.773 106.970 ( -0.301 -0.687 0.094) 0.756 ======================= Grid point 343 (59/90) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -0.311 0.539 0.977) 1.158 1.349 ( 1.054 -1.826 -0.822) 2.263 3.259 ( -7.796 13.504 0.347) 15.597 3.280 ( -7.920 13.717 -0.136) 15.840 3.843 ( 1.417 -2.454 1.636) 3.272 3.945 ( 3.001 -5.197 -0.858) 6.062 4.427 ( -2.819 4.883 1.993) 5.980 4.478 ( 1.210 -2.095 0.004) 2.419 4.528 ( 1.123 -1.945 0.312) 2.268 4.699 ( -8.185 14.177 -2.717) 16.594 5.467 ( 2.657 -4.602 1.166) 5.440 5.589 ( 5.668 -9.817 -1.678) 11.460 9.680 ( 0.519 -0.898 0.910) 1.380 9.774 ( 0.088 -0.152 -1.260) 1.273 10.121 ( -5.608 9.713 -0.140) 11.217 10.135 ( -6.048 10.475 -0.522) 12.107 10.804 ( 3.264 -5.654 1.480) 6.694 10.916 ( 4.865 -8.426 -1.192) 9.803 21.656 ( -5.575 9.657 -3.074) 11.567 21.666 ( -3.948 6.839 -2.560) 8.301 22.215 ( 2.316 -4.012 4.821) 6.686 22.450 ( 6.109 -10.582 -1.393) 12.298 106.963 ( 0.096 -0.166 0.156) 0.247 106.964 ( 0.184 -0.320 0.123) 0.389 ======================= Grid point 359 (60/90) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 1.309 2.267 0.667) 2.701 1.329 ( -1.020 -1.767 -0.498) 2.100 3.422 ( 4.283 7.418 0.153) 8.567 3.423 ( 3.902 6.758 0.130) 7.805 3.805 ( -0.153 -0.265 1.210) 1.248 3.877 ( -1.995 -3.456 -0.569) 4.031 4.438 ( -0.386 -0.669 0.083) 0.777 4.441 ( 0.371 0.642 0.461) 0.873 4.558 ( -0.530 -0.918 3.004) 3.186 4.873 ( 5.019 8.694 -3.720) 10.706 5.429 ( -1.121 -1.942 -0.009) 2.242 5.451 ( -3.079 -5.332 -0.577) 6.184 9.671 ( -0.169 -0.292 1.014) 1.068 9.772 ( 0.033 0.057 -1.338) 1.340 10.235 ( 3.559 6.164 -0.175) 7.120 10.254 ( 3.109 5.385 -0.686) 6.256 10.740 ( -0.972 -1.684 1.013) 2.192 10.807 ( -3.387 -5.867 -0.599) 6.801 21.749 ( 2.722 4.714 -3.279) 6.355 21.764 ( 2.703 4.682 -4.573) 7.081 22.183 ( -0.026 -0.045 4.665) 4.666 22.309 ( -4.550 -7.880 0.807) 9.135 106.961 ( -0.137 -0.237 0.184) 0.330 106.962 ( -0.115 -0.200 0.178) 0.292 ======================= Grid point 542 (61/90) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.000 -0.000 10.398) 10.398 0.463 ( 0.000 0.000 10.398) 10.398 0.642 ( -0.000 0.000 -7.711) 7.711 0.642 ( 0.000 0.000 -7.711) 7.711 1.301 ( 0.000 0.000 29.510) 29.510 1.815 ( 0.000 -0.000 -22.347) 22.347 3.184 ( -0.000 0.000 0.880) 0.880 3.184 ( 0.000 0.000 0.880) 0.880 3.202 ( 0.000 -0.000 -0.882) 0.882 3.202 ( -0.000 0.000 -0.882) 0.882 6.876 ( -0.000 0.000 3.098) 3.098 6.935 ( -0.000 0.000 -2.708) 2.708 8.689 ( -0.000 -0.000 0.152) 0.152 8.689 ( -0.000 -0.000 0.152) 0.152 8.692 ( 0.000 -0.000 -0.146) 0.146 8.692 ( 0.000 -0.000 -0.146) 0.146 10.604 ( -0.000 0.000 1.077) 1.077 10.628 ( 0.000 0.000 -1.256) 1.256 21.047 ( -0.000 0.000 2.935) 2.935 21.047 ( 0.000 0.000 2.935) 2.935 21.099 ( 0.000 0.000 -2.168) 2.168 21.099 ( 0.000 0.000 -2.168) 2.168 107.651 ( 0.000 0.000 0.168) 0.168 107.651 ( -0.000 0.000 0.172) 0.172 ======================= Grid point 543 (62/90) ======================= q-point: ( 0.06 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 10.963 6.330 8.015) 14.983 0.752 ( 8.889 5.132 -6.650) 12.230 0.867 ( 20.761 11.986 9.644) 25.840 1.019 ( 25.053 14.464 -6.334) 29.614 1.345 ( 8.090 4.671 23.362) 25.161 1.782 ( -1.694 -0.978 -19.717) 19.814 3.193 ( 0.865 0.499 1.101) 1.486 3.216 ( 1.191 0.688 -1.105) 1.764 3.402 ( 17.615 10.170 3.688) 20.672 3.514 ( 22.992 13.274 -8.572) 27.898 6.584 ( -22.132 -12.778 9.859) 27.392 6.687 ( -14.060 -8.118 -2.016) 16.360 8.722 ( 2.994 1.729 0.555) 3.502 8.733 ( 3.381 1.952 -0.538) 3.941 8.958 ( 20.213 11.670 3.538) 23.607 9.080 ( 25.182 14.539 -9.952) 30.734 10.513 ( -7.277 -4.201 0.650) 8.428 10.519 ( -8.006 -4.622 0.399) 9.253 21.054 ( 0.624 0.361 2.769) 2.861 21.103 ( 0.337 0.194 -2.019) 2.056 21.271 ( 13.679 7.897 0.961) 15.824 21.332 ( 19.903 11.491 -6.687) 23.935 107.543 ( -7.674 -4.431 3.862) 9.666 107.587 ( -5.120 -2.956 -1.135) 6.020 ======================= Grid point 544 (63/90) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 14.295 8.253 5.389) 17.364 1.006 ( 12.751 7.362 -5.005) 15.551 1.050 ( 0.577 0.333 20.420) 20.431 1.414 ( 3.285 1.897 -16.343) 16.777 1.846 ( 30.076 17.365 4.821) 35.062 1.939 ( 20.923 12.080 -4.132) 24.511 3.225 ( 1.971 1.138 1.460) 2.704 3.255 ( 2.242 1.295 -1.467) 2.976 3.892 ( 23.746 13.710 6.778) 28.245 4.075 ( 24.570 14.185 -12.315) 30.928 6.130 ( -17.138 -9.895 14.484) 24.524 6.337 ( -15.620 -9.018 -7.103) 19.385 8.821 ( 5.578 3.220 0.872) 6.499 8.839 ( 5.722 3.304 -0.832) 6.660 9.472 ( 22.961 13.257 4.714) 26.929 9.607 ( 19.864 11.468 -9.236) 24.726 10.320 ( -8.561 -4.943 1.059) 9.942 10.335 ( -7.067 -4.080 -0.169) 8.162 21.075 ( 1.148 0.663 2.233) 2.597 21.113 ( 0.524 0.302 -1.539) 1.654 21.636 ( 16.983 9.805 3.736) 19.963 21.763 ( 16.433 9.487 -9.708) 21.314 107.372 ( -6.725 -3.883 5.249) 9.373 107.448 ( -6.607 -3.814 -2.582) 8.054 ======================= Grid point 545 (64/90) ======================= q-point: ( 0.19 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 1.744 1.007 14.705) 14.842 1.233 ( 14.642 8.453 3.776) 17.323 1.308 ( 13.550 7.823 -3.703) 16.078 1.356 ( -4.431 -2.558 -14.345) 15.230 2.526 ( 27.439 15.842 1.270) 31.709 2.535 ( 28.746 16.596 0.300) 33.194 3.282 ( 3.036 1.753 1.648) 3.873 3.316 ( 3.086 1.781 -1.653) 3.928 4.423 ( 22.062 12.738 6.794) 26.366 4.589 ( 20.108 11.609 -10.176) 25.351 5.799 ( -12.158 -7.019 12.194) 18.595 5.998 ( -13.940 -8.049 -8.087) 18.014 8.967 ( 7.007 4.045 0.897) 8.140 8.984 ( 6.904 3.986 -0.840) 8.016 9.897 ( 8.729 5.040 1.063) 10.136 9.930 ( 6.929 4.000 -2.150) 8.285 10.202 ( 3.073 1.774 3.812) 5.208 10.281 ( 5.189 2.996 -3.999) 7.203 21.105 ( 1.464 0.845 1.293) 2.128 21.125 ( 0.518 0.299 -0.705) 0.925 22.001 ( 14.654 8.460 2.327) 17.080 22.074 ( 11.404 6.584 -5.073) 14.112 107.241 ( -4.918 -2.839 3.677) 6.765 107.303 ( -5.957 -3.439 -2.511) 7.323 ======================= Grid point 546 (65/90) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.139 ( 4.518 2.609 6.309) 8.187 1.276 ( -2.142 -1.236 -7.268) 7.677 1.555 ( 13.574 7.837 2.661) 15.898 1.610 ( 12.735 7.352 -2.673) 14.946 3.100 ( 22.936 13.242 2.742) 26.626 3.147 ( 24.389 14.081 -1.924) 28.228 3.360 ( 3.640 2.102 1.584) 4.492 3.392 ( 3.478 2.008 -1.575) 4.314 4.854 ( 14.468 8.353 4.841) 17.393 4.957 ( 11.445 6.608 -5.409) 14.280 5.596 ( -4.612 -2.663 6.488) 8.394 5.720 ( -9.753 -5.631 -5.783) 12.660 9.130 ( 7.143 4.124 0.708) 8.279 9.144 ( 6.942 4.008 -0.654) 8.043 9.897 ( -3.316 -1.915 0.796) 3.911 9.911 ( -3.709 -2.141 -0.614) 4.326 10.497 ( 15.682 9.054 1.052) 18.139 10.524 ( 13.032 7.524 -1.532) 15.126 21.135 ( 0.420 0.242 0.410) 0.635 21.139 ( 1.476 0.852 0.018) 1.705 22.276 ( 8.853 5.111 1.529) 10.336 22.317 ( 10.926 6.308 -2.548) 12.871 107.144 ( -3.702 -2.138 1.956) 4.701 107.181 ( -4.752 -2.743 -1.696) 5.743 ======================= Grid point 547 (66/90) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 3.321 1.917 1.218) 4.023 1.277 ( 3.297 1.903 -1.979) 4.290 1.841 ( 11.384 6.573 1.844) 13.274 1.879 ( 10.782 6.225 -1.865) 12.588 3.442 ( 3.485 2.012 1.371) 4.252 3.469 ( 3.276 1.891 -1.328) 4.009 3.558 ( 17.215 9.939 3.660) 20.212 3.631 ( 17.958 10.368 -3.499) 21.029 4.977 ( -2.449 -1.414 6.284) 6.891 5.105 ( 0.330 0.191 -6.489) 6.500 5.587 ( 2.862 1.653 3.838) 5.065 5.662 ( 5.742 3.315 -3.596) 7.543 9.283 ( 6.139 3.544 0.527) 7.108 9.293 ( 6.067 3.503 -0.495) 7.023 9.825 ( -2.545 -1.469 0.880) 3.067 9.842 ( -2.298 -1.326 -0.868) 2.791 10.790 ( 10.969 6.333 2.133) 12.844 10.835 ( 12.722 7.345 -2.222) 14.857 21.142 ( 0.225 0.130 1.568) 1.589 21.172 ( 1.312 0.757 -1.336) 2.020 22.438 ( 5.908 3.411 4.908) 8.404 22.542 ( 8.566 4.945 -5.341) 11.241 107.071 ( -2.731 -1.577 0.748) 3.241 107.088 ( -3.469 -2.003 -0.865) 4.098 ======================= Grid point 548 (67/90) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 3.180 1.836 3.492) 5.068 1.381 ( 4.348 2.510 -3.717) 6.246 2.065 ( 8.182 4.724 1.356) 9.544 2.093 ( 7.909 4.566 -1.356) 9.233 3.512 ( 2.584 1.492 1.247) 3.234 3.537 ( 2.554 1.474 -1.155) 3.167 3.881 ( 11.229 6.483 3.615) 13.460 3.958 ( 10.830 6.253 -4.002) 13.130 4.880 ( -4.489 -2.592 6.074) 7.985 5.010 ( -6.195 -3.576 -6.938) 9.965 5.722 ( 6.905 3.987 5.682) 9.790 5.825 ( 6.982 4.031 -4.614) 9.289 9.403 ( 4.397 2.539 0.523) 5.104 9.414 ( 4.462 2.576 -0.526) 5.179 9.785 ( -1.036 -0.598 0.897) 1.495 9.805 ( -1.070 -0.618 -1.094) 1.650 11.006 ( 7.864 4.540 3.564) 9.755 11.077 ( 8.550 4.936 -3.492) 10.472 21.146 ( 0.109 0.063 2.561) 2.564 21.198 ( 0.940 0.543 -2.525) 2.749 22.549 ( 3.892 2.247 7.454) 8.704 22.704 ( 5.641 3.257 -7.771) 10.140 107.020 ( -1.836 -1.060 0.058) 2.121 107.023 ( -2.211 -1.276 -0.288) 2.569 ======================= Grid point 549 (68/90) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 2.842 1.641 3.598) 4.870 1.455 ( 2.027 1.170 -3.688) 4.368 2.207 ( 4.248 2.453 1.231) 5.058 2.232 ( 4.237 2.446 -1.206) 5.039 3.557 ( 1.313 0.758 1.329) 2.016 3.582 ( 1.409 0.814 -1.191) 2.016 4.073 ( 5.761 3.326 2.325) 7.046 4.126 ( 4.191 2.420 -2.974) 5.681 4.805 ( -1.893 -1.093 3.690) 4.289 4.884 ( -4.334 -2.502 -4.198) 6.532 5.850 ( 3.960 2.286 5.412) 7.085 5.951 ( 3.874 2.237 -4.626) 6.435 9.480 ( 2.292 1.323 0.576) 2.708 9.492 ( 2.337 1.349 -0.612) 2.767 9.772 ( -0.198 -0.114 0.703) 0.739 9.789 ( -0.395 -0.228 -0.985) 1.086 11.143 ( 4.144 2.393 3.957) 6.209 11.223 ( 4.249 2.453 -3.884) 6.258 21.148 ( 0.042 0.024 3.209) 3.209 21.214 ( 0.483 0.279 -3.319) 3.365 22.616 ( 1.947 1.124 8.884) 9.164 22.799 ( 2.784 1.607 -9.225) 9.769 106.985 ( -1.079 -0.623 0.081) 1.248 106.989 ( -0.910 -0.526 -0.321) 1.099 ======================= Grid point 550 (69/90) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 187 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.000 0.000 2.809) 2.809 1.476 ( 0.000 0.000 -2.925) 2.925 2.256 ( 0.000 0.000 1.246) 1.246 2.281 ( 0.000 0.000 -1.211) 1.211 3.572 ( 0.000 0.000 1.406) 1.406 3.599 ( 0.000 0.000 -1.249) 1.249 4.143 ( 0.000 0.000 0.804) 0.804 4.166 ( 0.000 0.000 -1.483) 1.483 4.789 ( 0.000 0.000 1.815) 1.815 4.829 ( 0.000 0.000 -2.264) 2.264 5.895 ( 0.000 0.000 5.307) 5.307 5.995 ( 0.000 0.000 -4.614) 4.614 9.506 ( 0.000 0.000 0.594) 0.594 9.519 ( 0.000 0.000 -0.644) 0.644 9.771 ( 0.000 0.000 0.547) 0.547 9.785 ( 0.000 0.000 -0.846) 0.846 11.191 ( 0.000 0.000 3.979) 3.979 11.271 ( 0.000 0.000 -3.926) 3.926 21.148 ( 0.000 0.000 3.431) 3.431 21.219 ( 0.000 0.000 -3.595) 3.595 22.638 ( 0.000 0.000 9.338) 9.338 22.831 ( 0.000 0.000 -9.700) 9.700 106.973 ( 0.000 0.000 0.179) 0.179 106.979 ( 0.000 0.000 -0.412) 0.412 ======================= Grid point 560 (70/90) ======================= q-point: ( 0.06 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 8.623 14.936 5.724) 18.172 0.928 ( 5.978 10.354 -1.354) 12.033 1.058 ( 3.066 5.311 15.820) 16.967 1.366 ( 6.961 12.056 -12.842) 18.940 1.657 ( 15.702 27.196 7.726) 32.340 1.828 ( 6.702 11.608 -9.100) 16.201 3.233 ( 1.805 3.127 1.066) 3.765 3.253 ( 1.855 3.213 -0.935) 3.826 3.740 ( 12.865 22.283 5.873) 26.392 3.909 ( 13.872 24.027 -11.989) 30.223 6.239 ( -10.856 -18.803 14.315) 26.006 6.432 ( -9.150 -15.848 -6.163) 19.310 8.799 ( 3.143 5.443 0.164) 6.287 8.802 ( 3.126 5.414 -0.111) 6.252 9.328 ( 13.350 23.123 4.984) 27.162 9.477 ( 12.527 21.697 -10.609) 27.207 10.375 ( -5.127 -8.881 0.665) 10.276 10.380 ( -4.649 -8.053 0.500) 9.312 21.070 ( 0.694 1.203 2.389) 2.763 21.111 ( 0.392 0.680 -1.653) 1.830 21.531 ( 9.673 16.754 3.418) 19.646 21.656 ( 10.333 17.897 -10.148) 23.023 107.415 ( -4.193 -7.263 5.348) 9.947 107.488 ( -3.762 -6.516 -2.345) 7.881 ======================= Grid point 561 (71/90) ======================= q-point: ( 0.12 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 2.059 -0.530 15.330) 15.477 1.140 ( 9.634 13.472 2.505) 16.751 1.263 ( 7.732 15.711 -2.031) 17.628 1.398 ( -2.187 -1.453 -14.529) 14.764 2.270 ( 23.437 24.376 1.647) 33.856 2.287 ( 21.183 21.766 0.200) 30.373 3.305 ( 0.942 6.558 1.357) 6.763 3.332 ( 1.593 6.179 -1.268) 6.506 4.216 ( 18.119 18.097 6.622) 26.451 4.387 ( 17.568 16.474 -10.991) 26.473 5.900 ( -10.478 -12.530 13.408) 21.132 6.110 ( -11.087 -13.180 -8.137) 19.048 8.927 ( 4.553 7.239 0.532) 8.569 8.937 ( 5.200 6.654 -0.453) 8.457 9.779 ( 14.136 15.800 2.342) 21.330 9.844 ( 9.670 10.319 -4.193) 14.751 10.212 ( -3.815 -4.599 2.389) 6.436 10.262 ( -0.977 -1.526 -2.513) 3.098 21.100 ( 0.965 1.846 1.696) 2.686 21.128 ( 0.380 1.223 -1.058) 1.661 21.872 ( 11.982 13.114 3.143) 18.039 21.970 ( 9.766 10.525 -6.921) 15.939 107.283 ( -4.142 -4.780 4.335) 7.668 107.353 ( -4.762 -5.493 -2.676) 7.746 ======================= Grid point 562 (72/90) ======================= q-point: ( 0.19 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 4.351 0.612 9.069) 10.078 1.257 ( 0.038 -4.459 -8.947) 9.996 1.518 ( 7.170 17.227 1.865) 18.753 1.566 ( 7.822 16.780 -2.632) 18.700 2.856 ( 21.999 17.162 2.149) 27.985 2.888 ( 23.453 18.389 -1.053) 29.822 3.392 ( 0.225 8.962 1.569) 9.101 3.423 ( 0.482 8.670 -1.519) 8.816 4.673 ( 16.991 12.092 5.308) 21.519 4.798 ( 14.868 9.014 -7.348) 18.876 5.645 ( -6.872 -7.972 9.469) 14.158 5.811 ( -9.869 -10.522 -7.206) 16.126 9.088 ( 5.163 7.981 0.638) 9.527 9.100 ( 5.355 7.586 -0.537) 9.301 9.923 ( -1.721 -1.489 0.781) 2.406 9.941 ( -2.319 -2.526 -0.978) 3.566 10.338 ( 13.491 10.776 2.703) 17.477 10.397 ( 10.331 8.166 -3.108) 13.531 21.138 ( 0.900 2.465 0.670) 2.708 21.146 ( -0.039 1.898 -0.195) 1.909 22.174 ( 10.159 8.450 0.795) 13.238 22.205 ( 8.982 6.540 -2.297) 11.346 107.179 ( -3.441 -3.302 2.592) 5.428 107.226 ( -4.370 -4.182 -2.050) 6.386 ======================= Grid point 563 (73/90) ======================= q-point: ( 0.25 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 5.847 1.383 2.135) 6.377 1.228 ( 1.930 -2.672 -3.152) 4.561 1.813 ( 6.609 17.231 1.937) 18.557 1.852 ( 6.299 16.402 -1.931) 17.676 3.349 ( 18.597 11.672 3.311) 22.205 3.411 ( 19.304 12.340 -2.793) 23.081 3.487 ( 0.009 10.479 1.444) 10.578 3.517 ( -0.219 10.259 -1.491) 10.369 4.955 ( 4.582 0.947 4.599) 6.561 5.041 ( 7.700 1.971 -3.906) 8.856 5.552 ( 1.377 -1.952 2.587) 3.521 5.612 ( -1.212 -4.248 -3.300) 5.514 9.251 ( 4.537 7.936 0.568) 9.159 9.261 ( 4.540 7.812 -0.476) 9.048 9.854 ( -2.909 -2.227 0.615) 3.715 9.865 ( -2.464 -2.324 -0.543) 3.430 10.661 ( 11.470 7.141 0.963) 13.545 10.683 ( 13.392 8.201 -1.199) 15.749 21.162 ( -0.650 2.569 0.859) 2.786 21.177 ( 0.506 2.993 -0.602) 3.094 22.362 ( 6.570 3.467 3.179) 8.081 22.432 ( 9.527 4.974 -3.732) 11.377 107.099 ( -2.731 -2.349 1.203) 3.798 107.123 ( -3.506 -2.987 -1.195) 4.758 ======================= Grid point 564 (74/90) ======================= q-point: ( 0.31 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 3.965 -0.612 2.532) 4.744 1.306 ( 6.072 0.987 -2.965) 6.829 2.068 ( 3.986 15.777 1.349) 16.328 2.095 ( 3.796 15.123 -1.330) 15.649 3.564 ( -1.153 9.752 1.606) 9.951 3.593 ( -1.472 10.349 -1.306) 10.535 3.734 ( 13.582 7.913 3.454) 16.094 3.808 ( 14.228 7.528 -3.827) 16.545 4.909 ( -3.402 -5.135 6.535) 8.980 5.048 ( -3.499 -5.528 -7.479) 9.936 5.620 ( 7.688 1.364 5.310) 9.442 5.715 ( 8.813 1.672 -4.291) 9.944 9.392 ( 3.010 7.378 0.553) 7.988 9.402 ( 3.016 7.478 -0.500) 8.079 9.799 ( -1.610 -1.066 0.754) 2.073 9.816 ( -1.334 -1.295 -0.910) 2.070 10.895 ( 9.600 4.095 2.965) 10.850 10.956 ( 10.803 4.643 -2.938) 12.120 21.174 ( -1.259 3.169 1.865) 3.887 21.212 ( -0.133 3.355 -1.852) 3.835 22.485 ( 5.289 1.139 6.167) 8.204 22.613 ( 7.626 1.970 -6.440) 10.174 107.040 ( -1.994 -1.595 0.328) 2.575 107.048 ( -2.499 -1.950 -0.507) 3.210 ======================= Grid point 565 (75/90) ======================= q-point: ( 0.38 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 4.544 -0.090 3.885) 5.979 1.403 ( 4.407 -0.156 -3.968) 5.932 2.252 ( 0.393 13.705 1.053) 13.751 2.273 ( 0.522 13.242 -1.033) 13.293 3.625 ( -2.730 9.389 1.702) 9.925 3.657 ( -3.051 10.333 -1.459) 10.872 3.984 ( 8.734 4.044 2.905) 10.054 4.049 ( 7.933 3.039 -3.550) 9.207 4.808 ( -1.944 -4.608 4.894) 6.997 4.912 ( -4.114 -6.166 -5.509) 9.235 5.766 ( 7.166 0.346 5.396) 8.977 5.866 ( 7.218 0.061 -4.561) 8.538 9.495 ( 0.902 6.696 0.576) 6.781 9.507 ( 0.897 6.763 -0.581) 6.847 9.774 ( -0.556 -0.544 0.714) 1.056 9.791 ( -0.484 -0.765 -0.990) 1.342 11.064 ( 6.955 1.239 3.754) 8.000 11.139 ( 7.366 1.222 -3.671) 8.320 21.182 ( -1.753 3.610 2.633) 4.800 21.237 ( -0.876 3.512 -2.833) 4.597 22.566 ( 3.948 -0.686 8.041) 8.984 22.731 ( 5.508 -0.602 -8.282) 9.964 106.999 ( -1.415 -1.033 -0.020) 1.752 107.000 ( -1.272 -0.981 -0.189) 1.617 ======================= Grid point 566 (76/90) ======================= q-point: ( 0.44 0.06 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 2.878 -1.026 3.064) 4.327 1.449 ( 2.080 -1.612 -3.139) 4.096 2.347 ( -3.700 11.308 1.037) 11.943 2.368 ( -3.451 10.929 -1.013) 11.506 3.655 ( -4.136 8.714 1.882) 9.828 3.691 ( -4.604 9.741 -1.611) 10.894 4.115 ( 3.695 1.082 1.178) 4.026 4.146 ( 2.236 -0.300 -1.895) 2.947 4.763 ( 1.002 -3.158 2.290) 4.027 4.813 ( -0.844 -4.601 -2.737) 5.419 5.852 ( 3.775 -2.037 5.201) 6.741 5.951 ( 3.859 -2.254 -4.556) 6.382 9.551 ( -1.664 5.848 0.545) 6.104 9.563 ( -1.639 5.763 -0.604) 6.022 9.765 ( 0.152 -0.680 0.661) 0.960 9.781 ( 0.054 -0.562 -0.954) 1.108 11.153 ( 3.492 -1.441 3.871) 5.409 11.231 ( 3.630 -1.662 -3.810) 5.518 21.186 ( -2.089 3.808 3.039) 5.301 21.251 ( -1.586 3.428 -3.364) 5.058 22.606 ( 2.405 -2.115 8.915) 9.473 22.790 ( 3.214 -2.626 -9.178) 10.073 106.975 ( -0.480 -0.354 0.147) 0.615 106.980 ( -0.373 -0.363 -0.343) 0.623 ======================= Grid point 577 (77/90) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 1.205 2.087 9.927) 10.215 1.230 ( -1.677 -2.904 -9.305) 9.891 1.559 ( 9.473 16.407 1.187) 18.982 1.597 ( 10.014 17.344 -2.271) 20.156 2.742 ( 13.584 23.528 1.862) 27.231 2.766 ( 14.583 25.258 -0.655) 29.173 3.455 ( 4.638 8.033 1.037) 9.333 3.474 ( 4.510 7.812 -0.849) 9.060 4.575 ( 10.290 17.823 4.930) 21.162 4.699 ( 8.390 14.532 -7.606) 18.423 5.665 ( -6.163 -10.674 10.397) 16.125 5.843 ( -7.749 -13.422 -7.604) 17.263 9.091 ( 5.066 8.774 0.104) 10.132 9.091 ( 5.165 8.945 0.048) 10.329 9.930 ( -0.598 -1.035 0.387) 1.256 9.945 ( -0.678 -1.175 -1.029) 1.703 10.274 ( 7.320 12.678 3.579) 15.071 10.348 ( 5.621 9.736 -3.725) 11.843 21.145 ( 1.506 2.609 0.956) 3.161 21.159 ( 1.076 1.864 -0.473) 2.204 22.124 ( 6.971 12.075 0.861) 13.969 22.158 ( 4.900 8.487 -2.586) 10.135 107.193 ( -2.479 -4.294 2.843) 5.715 107.243 ( -3.118 -5.401 -2.173) 6.605 ======================= Grid point 578 (78/90) ======================= q-point: ( 0.19 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 4.043 2.636 3.088) 5.730 1.178 ( 0.102 -2.997 -4.248) 5.200 1.893 ( 7.652 19.940 1.787) 21.432 1.928 ( 7.411 19.231 -1.721) 20.681 3.186 ( 15.104 16.001 2.982) 22.205 3.240 ( 16.012 17.041 -2.390) 23.505 3.606 ( 1.365 12.005 1.050) 12.128 3.626 ( 2.098 11.151 -0.920) 11.384 4.879 ( 7.638 7.882 2.298) 11.214 4.924 ( 7.384 3.427 -2.170) 8.425 5.517 ( -1.241 -4.050 4.290) 6.029 5.607 ( -5.492 -9.357 -4.592) 11.781 9.265 ( 4.589 9.638 0.441) 10.684 9.272 ( 4.901 9.661 -0.237) 10.836 9.876 ( -2.460 -2.888 0.146) 3.797 9.879 ( -2.091 -2.972 -0.168) 3.638 10.562 ( 9.864 10.837 0.261) 14.656 10.570 ( 8.858 9.029 -0.558) 12.661 21.198 ( 0.495 3.292 0.213) 3.336 21.200 ( 1.143 3.642 0.001) 3.818 22.302 ( 4.636 4.658 1.553) 6.753 22.340 ( 7.236 6.752 -2.176) 10.133 107.116 ( -2.297 -3.082 1.501) 4.126 107.145 ( -2.943 -3.928 -1.392) 5.102 ======================= Grid point 579 (79/90) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 642 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( 2.886 -0.820 1.382) 3.303 1.215 ( 5.472 1.641 -2.045) 6.068 2.195 ( 3.997 20.738 1.210) 21.154 2.218 ( 3.742 19.970 -1.102) 20.347 3.554 ( 12.999 9.050 3.892) 16.311 3.630 ( 13.715 9.745 -3.579) 17.201 3.739 ( -0.544 14.333 0.977) 14.376 3.761 ( -0.487 13.792 -1.148) 13.848 4.901 ( -2.200 -5.379 5.757) 8.180 5.020 ( 0.739 -4.397 -6.033) 7.502 5.515 ( 3.852 -1.006 3.315) 5.181 5.580 ( 7.130 0.075 -3.150) 7.796 9.428 ( 3.194 9.684 0.689) 10.220 9.440 ( 3.282 10.006 -0.499) 10.542 9.817 ( -1.743 -1.278 0.341) 2.188 9.826 ( -1.528 -1.438 -0.547) 2.168 10.779 ( 8.454 4.824 2.125) 9.963 10.823 ( 9.917 5.724 -2.157) 11.652 21.235 ( -0.686 4.727 0.915) 4.863 21.255 ( 0.312 4.823 -1.051) 4.946 22.408 ( 4.494 1.204 4.629) 6.562 22.504 ( 6.789 2.192 -4.798) 8.597 107.055 ( -1.870 -2.137 0.583) 2.899 107.067 ( -2.355 -2.633 -0.690) 3.599 ======================= Grid point 580 (80/90) ======================= q-point: ( 0.31 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 4.479 -0.115 3.770) 5.855 1.318 ( 5.048 0.347 -3.872) 6.372 2.429 ( -0.292 20.137 0.708) 20.152 2.443 ( -0.291 19.439 -0.630) 19.451 3.767 ( 1.862 8.284 3.919) 9.352 3.841 ( -1.277 12.170 -3.170) 12.641 3.896 ( 4.825 10.671 1.569) 11.816 3.936 ( 8.173 7.043 -2.553) 11.087 4.789 ( -2.659 -6.658 5.614) 9.106 4.909 ( -3.900 -8.156 -6.300) 11.019 5.628 ( 8.041 -0.680 4.938) 9.461 5.720 ( 8.582 -1.260 -4.189) 9.632 9.561 ( 1.363 9.215 0.831) 9.352 9.576 ( 1.191 9.736 -0.715) 9.834 9.788 ( -1.379 0.286 0.250) 1.431 9.797 ( -1.046 -0.367 -0.606) 1.263 10.945 ( 7.605 0.842 3.283) 8.326 11.011 ( 8.291 0.891 -3.204) 8.933 21.266 ( -1.964 6.029 1.542) 6.525 21.302 ( -0.938 5.713 -2.040) 6.139 22.480 ( 4.242 -1.595 6.666) 8.061 22.616 ( 6.088 -1.701 -6.675) 9.193 107.010 ( -1.312 -1.353 0.074) 1.886 107.013 ( -1.594 -1.554 -0.214) 2.237 ======================= Grid point 581 (81/90) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 642 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 4.075 -0.604 3.476) 5.390 1.385 ( 3.261 -1.438 -3.465) 4.970 2.576 ( -4.869 18.466 0.538) 19.104 2.586 ( -4.531 17.866 -0.490) 18.438 3.836 ( -3.448 9.890 3.619) 11.081 3.906 ( -5.038 12.775 -3.233) 14.108 4.060 ( 4.262 5.317 1.315) 6.941 4.093 ( 4.147 2.958 -1.988) 5.468 4.704 ( 0.232 -5.732 3.309) 6.622 4.775 ( -2.039 -7.493 -3.735) 8.617 5.735 ( 6.423 -3.472 4.795) 8.735 5.826 ( 6.726 -4.033 -4.297) 8.942 9.655 ( -0.615 8.655 0.755) 8.710 9.670 ( -1.204 9.258 -0.742) 9.365 9.767 ( -1.672 0.541 0.435) 1.811 9.780 ( -0.885 0.094 -0.813) 1.205 11.051 ( 5.743 -2.527 3.556) 7.212 11.123 ( 6.016 -2.913 -3.476) 7.534 21.286 ( -3.124 6.815 1.957) 7.749 21.334 ( -2.270 6.134 -2.730) 7.087 22.522 ( 3.729 -3.658 7.780) 9.371 22.679 ( 5.086 -4.579 -7.741) 10.333 106.981 ( -0.798 -0.708 0.072) 1.070 106.984 ( -0.639 -0.705 -0.178) 0.968 ======================= Grid point 582 (82/90) ======================= q-point: ( 0.44 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 1.347 -2.333 2.628) 3.763 1.404 ( 1.540 -2.667 -2.646) 4.060 2.626 ( -9.331 16.162 0.547) 18.671 2.636 ( -8.979 15.553 -0.512) 17.966 3.855 ( -5.422 9.392 3.622) 11.433 3.926 ( -6.840 11.848 -3.338) 14.082 4.132 ( -0.361 0.625 -0.111) 0.731 4.135 ( -1.244 2.155 -0.371) 2.515 4.685 ( 2.678 -4.638 1.146) 5.477 4.712 ( 3.034 -5.255 -1.579) 6.270 5.773 ( 3.385 -5.864 4.740) 8.265 5.865 ( 3.678 -6.370 -4.327) 8.534 9.701 ( -5.120 8.869 0.317) 10.246 9.709 ( -4.768 8.258 -0.430) 9.546 9.748 ( 0.207 -0.359 0.906) 0.997 9.769 ( 0.222 -0.385 -1.193) 1.274 11.088 ( 2.874 -4.979 3.541) 6.752 11.159 ( 3.139 -5.438 -3.475) 7.177 21.293 ( -3.961 6.861 2.100) 8.196 21.345 ( -3.414 5.913 -2.976) 7.448 22.536 ( 2.786 -4.826 8.127) 9.854 22.700 ( 3.604 -6.243 -8.079) 10.828 106.971 ( 0.054 -0.093 0.149) 0.184 106.975 ( 0.106 -0.184 -0.236) 0.317 ======================= Grid point 595 (83/90) ======================= q-point: ( 0.19 0.19 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 0.162 0.281 0.707) 0.778 1.173 ( 2.369 4.104 -1.475) 4.963 2.275 ( 10.606 18.370 1.163) 21.244 2.297 ( 10.216 17.695 -0.993) 20.457 3.476 ( 7.692 13.323 3.692) 15.821 3.548 ( 8.150 14.116 -3.424) 16.656 3.839 ( 6.378 11.047 0.032) 12.756 3.840 ( 5.986 10.368 -0.003) 11.972 4.893 ( -2.553 -4.423 4.301) 6.677 4.977 ( -0.209 -0.362 -3.881) 3.904 5.484 ( -1.159 -2.007 0.771) 2.442 5.507 ( 1.423 2.465 -1.468) 3.202 9.452 ( 5.216 9.034 0.785) 10.461 9.465 ( 5.507 9.539 -0.505) 11.026 9.826 ( -0.999 -1.731 0.308) 2.022 9.835 ( -0.850 -1.472 -0.572) 1.793 10.727 ( 4.147 7.182 1.643) 8.455 10.761 ( 5.042 8.732 -1.700) 10.225 21.268 ( 2.205 3.820 0.414) 4.430 21.279 ( 2.459 4.260 -0.641) 4.960 22.373 ( 1.544 2.675 3.817) 4.910 22.452 ( 2.596 4.497 -3.925) 6.509 107.060 ( -1.469 -2.544 0.686) 3.016 107.075 ( -1.825 -3.161 -0.761) 3.728 ======================= Grid point 596 (84/90) ======================= q-point: ( 0.25 0.19 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 2.574 1.256 3.484) 4.510 1.256 ( 3.374 2.247 -3.620) 5.435 2.600 ( 5.141 19.818 0.557) 20.482 2.610 ( 4.868 19.183 -0.383) 19.795 3.704 ( 7.612 6.247 4.202) 10.706 3.788 ( 7.968 6.294 -4.032) 10.925 4.020 ( 1.679 13.369 0.765) 13.496 4.038 ( 2.223 13.878 -1.010) 14.091 4.777 ( -3.657 -6.539 5.353) 9.208 4.890 ( -3.533 -7.877 -5.835) 10.420 5.514 ( 4.094 0.449 3.611) 5.477 5.584 ( 5.211 -0.049 -3.267) 6.151 9.608 ( 3.019 7.527 1.292) 8.213 9.632 ( 3.186 8.455 -1.126) 9.106 9.814 ( -0.216 1.566 0.390) 1.628 9.825 ( -0.500 2.096 -0.767) 2.287 10.848 ( 4.655 2.146 2.787) 5.834 10.904 ( 5.251 2.486 -2.716) 6.414 21.343 ( 0.688 6.036 0.531) 6.099 21.362 ( 1.248 5.864 -1.332) 6.141 22.411 ( 1.914 -0.870 5.426) 5.819 22.518 ( 3.084 -0.651 -5.197) 6.078 107.017 ( -1.172 -1.686 0.211) 2.064 107.022 ( -1.415 -1.978 -0.295) 2.450 ======================= Grid point 597 (85/90) ======================= q-point: ( 0.31 0.19 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 3.436 0.906 3.675) 5.112 1.323 ( 2.912 0.103 -3.583) 4.618 2.831 ( -1.208 19.916 0.125) 19.953 2.832 ( -1.284 19.551 0.003) 19.593 3.855 ( 5.392 1.745 4.159) 7.029 3.936 ( 5.302 0.668 -3.797) 6.556 4.163 ( -0.427 13.730 1.079) 13.779 4.191 ( -1.385 15.910 -1.661) 16.056 4.661 ( -2.433 -5.863 4.112) 7.563 4.746 ( -3.581 -7.815 -4.326) 9.624 5.589 ( 5.683 -3.223 3.798) 7.557 5.664 ( 6.445 -4.343 -3.590) 8.561 9.693 ( 1.391 2.528 1.466) 3.237 9.725 ( 1.244 2.770 -1.634) 3.448 9.852 ( -1.410 8.396 0.297) 8.519 9.861 ( -1.864 8.484 -0.515) 8.702 10.928 ( 4.969 -2.517 3.122) 6.385 10.990 ( 5.242 -2.928 -3.016) 6.719 21.406 ( -1.559 7.953 0.569) 8.124 21.431 ( -0.809 7.216 -1.939) 7.516 22.425 ( 2.644 -3.876 6.355) 7.899 22.549 ( 3.875 -4.948 -5.865) 8.596 106.987 ( -0.792 -0.988 0.019) 1.267 106.988 ( -0.811 -1.027 -0.036) 1.309 ======================= Grid point 598 (86/90) ======================= q-point: ( 0.38 0.19 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 2.247 -0.459 2.503) 3.395 1.354 ( 1.648 -1.597 -2.438) 3.348 2.947 ( -7.014 18.064 0.109) 19.378 2.948 ( -7.304 18.569 -0.019) 19.953 3.925 ( 2.052 -0.185 3.544) 4.099 3.991 ( 2.426 -2.009 -3.002) 4.351 4.267 ( -3.569 12.948 1.193) 13.484 4.295 ( -5.495 15.988 -1.626) 16.984 4.593 ( 1.396 -5.254 1.652) 5.682 4.630 ( -1.111 -6.880 -2.020) 7.256 5.635 ( 5.089 -6.450 3.807) 9.055 5.711 ( 5.770 -7.525 -3.723) 10.188 9.720 ( 0.948 -0.505 1.323) 1.704 9.749 ( 0.663 -0.212 -1.562) 1.710 9.902 ( -4.833 11.361 0.019) 12.347 9.905 ( -4.894 11.121 -0.251) 12.153 10.968 ( 4.499 -5.735 3.029) 7.893 11.028 ( 4.784 -6.456 -2.931) 8.553 21.442 ( -3.909 8.708 0.565) 9.562 21.471 ( -3.153 7.602 -2.302) 8.545 22.428 ( 3.298 -5.638 6.757) 9.398 22.558 ( 4.524 -7.475 -6.104) 10.658 106.971 ( -0.263 -0.370 0.113) 0.468 106.973 ( -0.180 -0.433 -0.070) 0.474 ======================= Grid point 612 (87/90) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 1.457 2.523 3.703) 4.711 1.297 ( 1.040 1.801 -3.578) 4.138 2.952 ( 8.704 15.077 0.128) 17.409 2.953 ( 8.921 15.452 0.055) 17.843 3.803 ( 2.235 3.872 3.935) 5.956 3.880 ( 1.813 3.141 -3.662) 5.154 4.247 ( 5.516 9.554 1.752) 11.170 4.286 ( 6.196 10.731 -2.070) 12.563 4.665 ( -2.600 -4.504 3.604) 6.327 4.739 ( -4.041 -6.999 -3.714) 8.894 5.519 ( -0.088 -0.152 2.657) 2.663 5.574 ( -0.520 -0.900 -2.753) 2.942 9.692 ( 0.894 1.548 1.556) 2.370 9.725 ( 0.891 1.543 -1.713) 2.472 9.916 ( 4.526 7.840 0.498) 9.067 9.928 ( 4.292 7.435 -0.744) 8.617 10.866 ( -0.072 -0.124 2.881) 2.885 10.923 ( -0.182 -0.315 -2.758) 2.782 21.464 ( 3.474 6.017 -0.173) 6.951 21.478 ( 3.310 5.734 -1.527) 6.794 22.379 ( -1.216 -2.106 5.580) 6.087 22.484 ( -1.471 -2.547 -4.819) 5.646 106.989 ( -0.655 -1.134 0.067) 1.311 106.990 ( -0.726 -1.257 -0.046) 1.452 ======================= Grid point 613 (88/90) ======================= q-point: ( 0.31 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 640 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 1.764 1.306 2.530) 3.349 1.322 ( 0.894 -0.184 -2.400) 2.568 3.185 ( 0.394 15.834 0.367) 15.843 3.191 ( 0.582 15.887 -0.223) 15.899 3.860 ( 2.868 -0.878 2.981) 4.229 3.917 ( 2.207 -2.357 -2.557) 4.119 4.396 ( 1.807 8.260 2.462) 8.806 4.440 ( 2.187 5.401 -1.792) 6.097 4.604 ( -4.264 1.801 0.985) 4.733 4.634 ( -2.517 -0.648 -1.906) 3.223 5.509 ( 1.841 -4.604 2.101) 5.385 5.555 ( 2.772 -6.443 -2.421) 7.420 9.704 ( 0.373 -0.241 1.594) 1.655 9.739 ( 0.360 0.007 -1.805) 1.840 10.059 ( 0.474 10.731 0.185) 10.743 10.066 ( 0.248 10.794 -0.532) 10.810 10.853 ( 1.680 -4.813 2.526) 5.689 10.902 ( 1.614 -5.711 -2.368) 6.389 21.567 ( 0.043 7.976 -0.899) 8.027 21.576 ( 0.336 7.142 -1.737) 7.358 22.338 ( 0.545 -4.613 5.336) 7.075 22.431 ( 0.968 -6.640 -3.946) 7.785 106.972 ( -0.363 -0.558 0.079) 0.670 106.972 ( -0.320 -0.575 0.049) 0.660 ======================= Grid point 614 (89/90) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 345 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.103 -0.179 1.488) 1.502 1.326 ( 0.623 -1.080 -1.394) 1.870 3.267 ( -7.853 13.601 0.477) 15.713 3.276 ( -7.900 13.682 -0.347) 15.803 3.882 ( 1.949 -3.375 2.139) 4.446 3.920 ( 2.560 -4.435 -1.670) 5.386 4.466 ( -0.445 0.771 1.341) 1.610 4.477 ( 1.199 -2.077 -0.129) 2.402 4.553 ( -3.072 5.321 2.759) 6.735 4.628 ( -6.743 11.678 -4.213) 14.128 5.500 ( 3.703 -6.413 2.127) 7.705 5.546 ( 4.861 -8.419 -2.445) 10.024 9.706 ( 0.374 -0.647 1.657) 1.817 9.742 ( 0.209 -0.362 -1.872) 1.918 10.119 ( -5.663 9.809 0.047) 11.327 10.124 ( -5.826 10.091 -0.450) 11.661 10.841 ( 3.709 -6.424 2.203) 7.737 10.884 ( 4.327 -7.495 -2.032) 8.889 21.609 ( -4.307 7.460 -1.212) 8.699 21.617 ( -3.765 6.521 -1.875) 7.760 22.318 ( 2.813 -4.872 5.136) 7.618 22.403 ( 4.341 -7.518 -3.413) 9.328 106.966 ( 0.080 -0.139 0.113) 0.196 106.967 ( 0.114 -0.198 0.060) 0.236 ======================= Grid point 630 (90/90) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 1.15e-04 1.15e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 Number of triplets: 344 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.578 1.002 0.986) 1.520 1.315 ( -0.309 -0.535 -0.882) 1.077 3.425 ( 4.183 7.245 0.109) 8.366 3.425 ( 4.033 6.986 0.064) 8.067 3.834 ( -0.743 -1.288 1.510) 2.119 3.860 ( -1.462 -2.533 -1.132) 3.136 4.441 ( -0.585 -1.013 0.190) 1.185 4.444 ( -0.535 -0.927 -0.083) 1.074 4.649 ( 1.744 3.021 5.950) 6.897 4.773 ( 3.628 6.284 -6.157) 9.516 5.430 ( -1.577 -2.732 0.226) 3.163 5.439 ( -2.318 -4.015 -0.579) 4.672 9.699 ( -0.101 -0.175 1.811) 1.822 9.738 ( -0.024 -0.042 -2.011) 2.012 10.234 ( 3.369 5.835 0.080) 6.738 10.240 ( 3.208 5.556 -0.600) 6.444 10.765 ( -1.700 -2.944 1.364) 3.663 10.790 ( -2.614 -4.528 -1.120) 5.347 21.691 ( 2.147 3.719 -1.881) 4.689 21.692 ( 2.210 3.829 -2.126) 4.906 22.268 ( -0.978 -1.693 3.462) 3.976 22.311 ( -2.634 -4.563 -0.925) 5.350 106.965 ( -0.108 -0.187 0.116) 0.245 106.965 ( -0.099 -0.172 0.107) 0.226 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/30720 10.0 41.610 41.610 26.564 -0.000 0.000 0.000 3/30720 20.0 40.884 40.884 16.289 -0.000 0.000 0.000 3/30720 30.0 33.044 33.044 10.767 -0.000 0.000 0.000 3/30720 40.0 25.405 25.405 7.685 -0.000 0.000 0.000 3/30720 50.0 19.968 19.968 5.847 -0.000 0.000 0.000 3/30720 60.0 16.271 16.271 4.682 -0.000 0.000 0.000 3/30720 70.0 13.686 13.686 3.895 -0.000 0.000 0.000 3/30720 80.0 11.806 11.806 3.334 -0.000 0.000 0.000 3/30720 90.0 10.385 10.385 2.916 -0.000 0.000 0.000 3/30720 100.0 9.277 9.277 2.592 -0.000 0.000 0.000 3/30720 110.0 8.389 8.389 2.334 -0.000 0.000 0.000 3/30720 120.0 7.661 7.661 2.124 -0.000 0.000 0.000 3/30720 130.0 7.052 7.052 1.949 -0.000 0.000 0.000 3/30720 140.0 6.536 6.536 1.802 -0.000 0.000 0.000 3/30720 150.0 6.092 6.092 1.675 -0.000 0.000 0.000 3/30720 160.0 5.706 5.706 1.566 -0.000 0.000 0.000 3/30720 170.0 5.366 5.366 1.470 -0.000 0.000 0.000 3/30720 180.0 5.066 5.066 1.385 -0.000 0.000 0.000 3/30720 190.0 4.797 4.797 1.310 -0.000 0.000 0.000 3/30720 200.0 4.556 4.556 1.242 -0.000 0.000 0.000 3/30720 210.0 4.338 4.338 1.182 -0.000 0.000 0.000 3/30720 220.0 4.140 4.140 1.127 -0.000 0.000 0.000 3/30720 230.0 3.960 3.960 1.077 -0.000 0.000 0.000 3/30720 240.0 3.795 3.795 1.031 -0.000 0.000 0.000 3/30720 250.0 3.643 3.643 0.990 -0.000 0.000 0.000 3/30720 260.0 3.505 3.505 0.953 -0.000 0.000 0.000 3/30720 270.0 3.377 3.377 0.920 -0.000 0.000 0.000 3/30720 280.0 3.262 3.262 0.891 -0.000 0.000 0.000 3/30720 290.0 3.157 3.157 0.868 -0.000 0.000 0.000 3/30720 300.0 3.064 3.064 0.852 -0.000 0.000 0.000 3/30720 310.0 2.984 2.984 0.844 -0.000 0.000 0.000 3/30720 320.0 2.919 2.919 0.847 -0.000 0.000 0.000 3/30720 330.0 2.870 2.870 0.865 -0.000 0.000 0.000 3/30720 340.0 2.840 2.840 0.902 -0.000 0.000 0.000 3/30720 350.0 2.832 2.832 0.962 -0.000 0.000 0.000 3/30720 360.0 2.851 2.851 1.052 -0.000 0.000 0.000 3/30720 370.0 2.901 2.901 1.178 -0.000 0.000 0.000 3/30720 380.0 2.986 2.986 1.350 -0.000 0.000 0.000 3/30720 390.0 3.112 3.112 1.576 -0.000 0.000 0.000 3/30720 400.0 3.285 3.285 1.866 -0.000 0.000 0.000 3/30720 410.0 3.511 3.511 2.230 -0.000 0.000 0.000 3/30720 420.0 3.795 3.795 2.682 -0.000 0.000 0.000 3/30720 430.0 4.145 4.145 3.233 -0.000 0.000 0.000 3/30720 440.0 4.566 4.566 3.897 -0.000 0.000 0.000 3/30720 450.0 5.066 5.066 4.687 -0.000 0.000 0.000 3/30720 460.0 5.649 5.649 5.617 -0.000 0.000 0.000 3/30720 470.0 6.322 6.322 6.703 -0.000 0.000 0.000 3/30720 480.0 7.092 7.092 7.958 -0.000 0.000 0.000 3/30720 490.0 7.962 7.962 9.398 -0.000 0.000 0.000 3/30720 500.0 8.937 8.937 11.035 -0.000 0.000 0.000 3/30720 510.0 10.024 10.024 12.886 -0.000 0.000 0.000 3/30720 520.0 11.224 11.224 14.963 -0.000 0.000 0.000 3/30720 530.0 12.541 12.541 17.279 -0.000 0.000 0.000 3/30720 540.0 13.979 13.979 19.848 -0.000 0.000 0.000 3/30720 550.0 15.540 15.540 22.682 -0.000 0.000 0.000 3/30720 560.0 17.224 17.224 25.790 -0.000 0.000 0.000 3/30720 570.0 19.034 19.034 29.185 -0.000 0.000 0.000 3/30720 580.0 20.969 20.969 32.876 -0.000 0.000 0.000 3/30720 590.0 23.030 23.030 36.871 -0.000 0.000 0.000 3/30720 600.0 25.215 25.215 41.177 -0.000 0.000 0.000 3/30720 610.0 27.525 27.525 45.802 -0.000 0.000 0.000 3/30720 620.0 29.956 29.956 50.751 -0.000 0.000 0.000 3/30720 630.0 32.507 32.507 56.029 -0.000 0.000 0.000 3/30720 640.0 35.176 35.176 61.639 -0.000 0.000 0.000 3/30720 650.0 37.959 37.959 67.585 -0.000 0.000 0.000 3/30720 660.0 40.854 40.854 73.867 -0.000 0.000 0.000 3/30720 670.0 43.856 43.856 80.486 -0.000 0.000 0.000 3/30720 680.0 46.962 46.962 87.443 -0.000 0.000 0.000 3/30720 690.0 50.168 50.168 94.737 -0.000 0.000 0.000 3/30720 700.0 53.468 53.468 102.364 -0.000 0.000 0.000 3/30720 710.0 56.859 56.859 110.324 -0.000 0.000 0.000 3/30720 720.0 60.336 60.336 118.611 -0.000 0.000 0.000 3/30720 730.0 63.894 63.894 127.223 -0.000 0.000 0.000 3/30720 740.0 67.528 67.528 136.154 -0.000 0.000 0.000 3/30720 750.0 71.233 71.233 145.399 -0.000 0.000 0.000 3/30720 760.0 75.004 75.004 154.951 -0.000 0.000 0.000 3/30720 770.0 78.836 78.836 164.805 -0.000 0.000 0.000 3/30720 780.0 82.723 82.723 174.953 -0.000 0.000 0.000 3/30720 790.0 86.662 86.662 185.388 -0.000 0.000 0.000 3/30720 800.0 90.645 90.645 196.101 -0.000 0.000 0.000 3/30720 810.0 94.669 94.669 207.085 -0.000 0.000 0.000 3/30720 820.0 98.729 98.729 218.331 -0.000 0.000 0.000 3/30720 830.0 102.820 102.820 229.831 -0.000 0.000 0.000 3/30720 840.0 106.937 106.937 241.575 -0.000 0.000 0.000 3/30720 850.0 111.076 111.076 253.554 -0.000 0.000 0.000 3/30720 860.0 115.232 115.232 265.760 -0.000 0.000 0.000 3/30720 870.0 119.400 119.400 278.181 -0.000 0.000 0.000 3/30720 880.0 123.577 123.577 290.810 -0.000 0.000 0.000 3/30720 890.0 127.758 127.758 303.636 -0.000 0.000 0.000 3/30720 900.0 131.940 131.940 316.651 -0.000 0.000 0.000 3/30720 910.0 136.119 136.119 329.843 -0.000 0.000 0.000 3/30720 920.0 140.290 140.290 343.205 -0.000 0.000 0.000 3/30720 930.0 144.451 144.451 356.725 -0.000 0.000 0.000 3/30720 940.0 148.599 148.599 370.396 -0.000 0.000 0.000 3/30720 950.0 152.729 152.729 384.207 -0.000 0.000 0.000 3/30720 960.0 156.839 156.839 398.150 -0.000 0.000 0.000 3/30720 970.0 160.927 160.927 412.215 -0.000 0.000 0.000 3/30720 980.0 164.989 164.989 426.393 -0.000 0.000 0.000 3/30720 990.0 169.022 169.022 440.676 -0.000 0.000 0.000 3/30720 1000.0 173.026 173.026 455.055 -0.000 0.000 0.000 3/30720 Thermal conductivity related properties were written into "kappa-m16165.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:15:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|